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

C18H11N3OS3 — CID 7226509

IUPAC4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H11N3OS3/c19-8-11-3-5-12(6-4-11)9-25-18-20-16(22)15-13(10-24-17(15)21-18)14-2-1-7-23-14/h1-7,10H,9H2,(H,20,21,22)
InChIKeyZPAXVAXNBBURAL-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.88
Rot. Bonds4

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

4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 7226509) has the molecular formula C18H11N3OS3 and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID7226509
Molecular FormulaC18H11N3OS3
Molecular Weight381.51 g/mol
Exact Mass381.01
IUPAC Name4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H11N3OS3/c19-8-11-3-5-12(6-4-11)9-25-18-20-16(22)15-13(10-24-17(15)21-18)14-2-1-7-23-14/h1-7,10H,9H2,(H,20,21,22)
InChIKeyZPAXVAXNBBURAL-UHFFFAOYSA-N
XLogP4.88
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7226490
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 39158882
N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7587928
4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575504
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-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8857409
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7247124
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2075669

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 7226509) is 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is ZPAXVAXNBBURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3OS3/c19-8-11-3-5-12(6-4-11)9-25-18-20-16(22)15-13(10-24-17(15)21-18)14-2-1-7-23-14/h1-7,10H,9H2,(H,20,21,22).
What are the key properties of 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 381.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7226509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).