2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid

C18H13NO2S — CID 23436249

IUPAC2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccccn2)cc1-c1ccccc1
InChIInChI=1S/C18H13NO2S/c20-18(21)15-10-9-14(22-17-8-4-5-11-19-17)12-16(15)13-6-2-1-3-7-13/h1-12H,(H,20,21)
InChIKeyBGAGSPUMKOTFDN-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.60
Rot. Bonds4

About 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid

2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid (PubChem CID 23436249) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid
PubChem CID23436249
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccccn2)cc1-c1ccccc1
InChIInChI=1S/C18H13NO2S/c20-18(21)15-10-9-14(22-17-8-4-5-11-19-17)12-16(15)13-6-2-1-3-7-13/h1-12H,(H,20,21)
InChIKeyBGAGSPUMKOTFDN-UHFFFAOYSA-N
XLogP4.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-pyridin-2-ylsulfanylbenzoic acid
CID 63083040
4-chloro-2-phenylbenzoic acid
CID 11424784
5-fluoro-2-pyridin-2-ylsulfanylbenzoic acid
CID 63674183
6-methyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62702619
5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid
CID 69188871
6-methyl-4-phenylpyridine-3-carboxylic acid
CID 82113463
2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
CID 62702784
2-(4-ethyl-3-methylphenyl)sulfanylpyridine
CID 71179430
5-chloro-2-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114920104
2,5-dipyridin-4-ylterephthalic acid
CID 163197795
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
4-chloro-5-phenyl-2-pyridin-2-ylbenzoic acid
CID 68955463

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid (CID 23436249) is 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccccn2)cc1-c1ccccc1.
What is the InChIKey of 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid?
The InChIKey is BGAGSPUMKOTFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S/c20-18(21)15-10-9-14(22-17-8-4-5-11-19-17)12-16(15)13-6-2-1-3-7-13/h1-12H,(H,20,21).
What are the key properties of 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid?
2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid has a molecular weight of 307.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 23436249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).