2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid

C16H15NO3S — CID 43353035

IUPAC2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid
SMILESCSCc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H15NO3S/c1-21-10-11-5-4-6-12(9-11)15(18)17-14-8-3-2-7-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyYQHYDYPFEGLTCT-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.50
Rot. Bonds5

About 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid

2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid (PubChem CID 43353035) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid
PubChem CID43353035
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid
SMILESCSCc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H15NO3S/c1-21-10-11-5-4-6-12(9-11)15(18)17-14-8-3-2-7-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyYQHYDYPFEGLTCT-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(aminomethyl)benzoyl]amino]benzoic acid
CID 82546564
N-(2-methoxyphenyl)-3-(methylsulfanylmethyl)benzamide
CID 29371206
2-fluoro-N'-[3-(methylsulfanylmethyl)benzoyl]benzohydrazide
CID 9274402
3-(methylsulfanylmethyl)-N-phenylmethoxybenzamide
CID 30796114
N-(4-chloro-2,5-dimethoxyphenyl)-3-(methylsulfanylmethyl)benzamide
CID 9162789
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
N-(3-chlorophenyl)-3-(methylsulfanylmethyl)benzamide
CID 8777105
2-[(3,5-dimethylbenzoyl)amino]benzoic acid
CID 16771715
3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60870323
3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
CID 9426198
2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid (CID 43353035) is 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid is CSCc1cccc(C(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid?
The InChIKey is YQHYDYPFEGLTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-21-10-11-5-4-6-12(9-11)15(18)17-14-8-3-2-7-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid?
2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 43353035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).