2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one , CAS No.325693-73-0

CAS: 325693-73-0 Cat. No.: H668606 Molecular Weight: 382.5 PubChem CID: 1157122

Synonyms

CBMicro_044271 | ChemDiv1_004856 | Cambridge id 6072916 | Oprea1_568122 | HMS600M16 | BDBM50442529 | STL079570 | AKOS000531371 | CCG-107335 | 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one | BIM-00

Storage

Room temperature

Specifications

Synonyms

CBMicro_044271 | ChemDiv1_004856 | Cambridge id 6072916 | Oprea1_568122 | HMS600M16 | BDBM50442529 | STL079570 | AKOS000531371 | CCG-107335 | 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5, 6-dimethyl-3H-thieno[2, 3-d]pyrimidin-4-one | BIM-00

Storage

Room temperature

Product Properties

• ALogP: 1.1

Names and Identifiers

• Canonical Smiles: CC1=C(SC2=C1C(=O)NC(=N2)SCC(=O)N3CCN(CC3)CCO)C
• IUPAC Name: 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• InChIKey: FPIMAZZKTLCEPA-UHFFFAOYSA-N
• INCHI: 1S/C16H22N4O3S2/c1-10-11(2)25-15-13(10)14(23)17-16(18-15)24-9-12(22)20-5-3-19(4-6-20)7-8-21/h21H,3-9H2,1-2H3,(H,17,18,23)
• Isomeric SMILES: CC1=C(SC2=C1C(=O)NC(=N2)SCC(=O)N3CCN(CC3)CCO)C
• PubChem CID: 1157122
• Molecular Weight: 382.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Alkylarylthioethers N-alkylpiperazines Pyrimidones Heteroaromatic compounds Tertiary carboxylic acid amides Thiophenes Amino acids and derivatives 1,2-aminoalcohols Lactams Trialkylamines Sulfenyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Pyrimidone - N-alkylpiperazine - Alkylarylthioether - 1,4-diazinane - Piperazine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiophene - Amino acid or derivatives - Carboxamide group - Lactam - 1,2-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Sulfenyl compound - Alkanolamine - Thioether - Azacycle - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Alcohol - Organic nitrogen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (1 Activities)

Discover Target: PARP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 382.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 382.113 Da
• Monoisotopic Mass: 382.113 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1