N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C15H12N4O2S3 — CID 7587928

IUPACN-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#CCCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N4O2S3/c16-4-2-5-17-11(20)8-24-15-18-13(21)12-9(7-23-14(12)19-15)10-3-1-6-22-10/h1,3,6-7H,2,5,8H2,(H,17,20)(H,18,19,21)
InChIKeyZOJQSSCBIISKLI-UHFFFAOYSA-N
MW376.49 g/mol
LogP2.84
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 7587928) has the molecular formula C15H12N4O2S3 and a molecular weight of 376.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID7587928
Molecular FormulaC15H12N4O2S3
Molecular Weight376.49 g/mol
Exact Mass376.01
IUPAC NameN-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#CCCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N4O2S3/c16-4-2-5-17-11(20)8-24-15-18-13(21)12-9(7-23-14(12)19-15)10-3-1-6-22-10/h1,3,6-7H,2,5,8H2,(H,17,20)(H,18,19,21)
InChIKeyZOJQSSCBIISKLI-UHFFFAOYSA-N
XLogP2.84
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 7247141
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7247124
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7226509
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247154
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654491
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2469190
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 24654883
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 7587928) is N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is N#CCCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZOJQSSCBIISKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S3/c16-4-2-5-17-11(20)8-24-15-18-13(21)12-9(7-23-14(12)19-15)10-3-1-6-22-10/h1,3,6-7H,2,5,8H2,(H,17,20)(H,18,19,21).
What are the key properties of N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 376.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7587928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).