3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid

C18H12N2O3S2 — CID 135187836

IUPAC3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2cccs2)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H12N2O3S2/c19-9-14-13(15-5-2-6-24-15)8-16(21)20-17(14)25-10-11-3-1-4-12(7-11)18(22)23/h1-8H,10H2,(H,20,21)(H,22,23)
InChIKeyIFRRLMQCSDOFAT-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.97
Rot. Bonds5

About 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid

3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 135187836) has the molecular formula C18H12N2O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID135187836
Molecular FormulaC18H12N2O3S2
Molecular Weight368.44 g/mol
Exact Mass368.03
IUPAC Name3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2cccs2)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H12N2O3S2/c19-9-14-13(15-5-2-6-24-15)8-16(21)20-17(14)25-10-11-3-1-4-12(7-11)18(22)23/h1-8H,10H2,(H,20,21)(H,22,23)
InChIKeyIFRRLMQCSDOFAT-UHFFFAOYSA-N
XLogP3.97
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142908
3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923075
3-[(5-cyano-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142910
3-(3-Tolyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1u)
CID 129012599
3-[(3-Cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429158
3-[(3-Cyano-6-oxo-4-thiophen-3-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429171
4-Cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
CID 90667641
3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135187959
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
CID 135188050
5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 148741337
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid
CID 148840681
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 152831026

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid (CID 135187836) is 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is N#Cc1c(-c2cccs2)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is IFRRLMQCSDOFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S2/c19-9-14-13(15-5-2-6-24-15)8-16(21)20-17(14)25-10-11-3-1-4-12(7-11)18(22)23/h1-8H,10H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 368.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135187836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).