3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid

C17H17NO3S — CID 974918

IUPAC3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CSCc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C17H17NO3S/c1-12-14(17(20)21)8-5-9-15(12)18-16(19)11-22-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyQRWOVHBLLZHJHV-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.57
Rot. Bonds6

About 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid

3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid (PubChem CID 974918) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid
PubChem CID974918
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CSCc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C17H17NO3S/c1-12-14(17(20)21)8-5-9-15(12)18-16(19)11-22-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyQRWOVHBLLZHJHV-UHFFFAOYSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 6821
3-Acetamidobenzoic acid
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2-(((2,3-Dimethylphenyl)amino)carbonyl)benzoic acid
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3-Acetamidophthalic acid
CID 84885
N-(3,4-Xylyl)phthalamic acid
CID 295107
2-((2-(Aminocarbonyl)anilino)carbonyl)benzoic acid
CID 318129
2-[3-[4-(2-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-(((2-((Phenylamino)carbonyl)phenyl)amino)carbonyl)benzoic acid
CID 1008649

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid (CID 974918) is 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)CSCc2ccccc2)cccc1C(=O)O.
What is the InChIKey of 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid?
The InChIKey is QRWOVHBLLZHJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-14(17(20)21)8-5-9-15(12)18-16(19)11-22-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid?
3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 974918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).