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

C12H7N3OS3 — CID 7247141

IUPAC2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C12H7N3OS3/c13-3-5-18-12-14-10(16)9-7(6-19-11(9)15-12)8-2-1-4-17-8/h1-2,4,6H,5H2,(H,14,15,16)
InChIKeyYYBHMNSPTYANSB-UHFFFAOYSA-N
MW305.41 g/mol
LogP3.33
Rot. Bonds3

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

2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile (PubChem CID 7247141) has the molecular formula C12H7N3OS3 and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
PubChem CID7247141
Molecular FormulaC12H7N3OS3
Molecular Weight305.41 g/mol
Exact Mass304.98
IUPAC Name2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C12H7N3OS3/c13-3-5-18-12-14-10(16)9-7(6-19-11(9)15-12)8-2-1-4-17-8/h1-2,4,6H,5H2,(H,14,15,16)
InChIKeyYYBHMNSPTYANSB-UHFFFAOYSA-N
XLogP3.33
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile with MolForge

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Related Compounds

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
N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7587928
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
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7226490
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7247124
3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 39158911
(2R)-N-cyclopentyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7247132
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8857409

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile (CID 7247141) is 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile is N#CCSc1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile?
The InChIKey is YYBHMNSPTYANSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3OS3/c13-3-5-18-12-14-10(16)9-7(6-19-11(9)15-12)8-2-1-4-17-8/h1-2,4,6H,5H2,(H,14,15,16).
What are the key properties of 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile?
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile has a molecular weight of 305.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 7247141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).