2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid

C17H13NO3S — CID 11358841

IUPAC2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid
SMILESCn1c(-c2ccccc2C(=O)O)cc(-c2cccs2)cc1=O
InChIInChI=1S/C17H13NO3S/c1-18-14(12-5-2-3-6-13(12)17(20)21)9-11(10-16(18)19)15-7-4-8-22-15/h2-10H,1H3,(H,20,21)
InChIKeyDMBBMOKQIDUTPJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.48
Rot. Bonds3

About 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid

2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid (PubChem CID 11358841) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid
PubChem CID11358841
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid
SMILESCn1c(-c2ccccc2C(=O)O)cc(-c2cccs2)cc1=O
InChIInChI=1S/C17H13NO3S/c1-18-14(12-5-2-3-6-13(12)17(20)21)9-11(10-16(18)19)15-7-4-8-22-15/h2-10H,1H3,(H,20,21)
InChIKeyDMBBMOKQIDUTPJ-UHFFFAOYSA-N
XLogP3.48
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-5-oxo-1,2-oxazol-3-yl)benzoic acid
CID 84724427
1-methyl-4-thiophen-2-ylpyrrole-2-carboxylic acid
CID 117001368
2-methyl-5-thiophen-2-ylbenzoic acid
CID 65309680
4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 150937146
2-amino-5-thiophen-2-ylbenzoic acid
CID 16768750
2-fluoro-5-thiophen-2-ylbenzoic acid
CID 16768898
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
1-methylcyclopenta[b]pyridine-5-carboxylic acid
CID 122374341
2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid
CID 121004062
2-(2-acetylthiophen-3-yl)benzoic acid
CID 71161885
3-methyl-4-phenyl-1,3-thiazol-2-one
CID 12743054
2-chloro-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 53222494

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid?
The IUPAC name of 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid (CID 11358841) is 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid?
The canonical SMILES for 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid is Cn1c(-c2ccccc2C(=O)O)cc(-c2cccs2)cc1=O.
What is the InChIKey of 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid?
The InChIKey is DMBBMOKQIDUTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-18-14(12-5-2-3-6-13(12)17(20)21)9-11(10-16(18)19)15-7-4-8-22-15/h2-10H,1H3,(H,20,21).
What are the key properties of 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid?
2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 11358841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).