3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid

C19H15NO3S — CID 164621154

IUPAC3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccsc3)c2)cc1
InChIInChI=1S/C19H15NO3S/c1-12-2-4-13(5-3-12)18(21)20-17-9-15(14-6-7-24-11-14)8-16(10-17)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)
InChIKeyLMQCGAHJTABBJT-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.67
Rot. Bonds4

About 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid

3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid (PubChem CID 164621154) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid
PubChem CID164621154
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccsc3)c2)cc1
InChIInChI=1S/C19H15NO3S/c1-12-2-4-13(5-3-12)18(21)20-17-9-15(14-6-7-24-11-14)8-16(10-17)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)
InChIKeyLMQCGAHJTABBJT-UHFFFAOYSA-N
XLogP4.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 746807
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CID 9861992
4-[(4-Phenylphenyl)carbamoyl]thiophene-3-carboxylic acid
CID 23647302
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CID 743768
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CID 9797197
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CID 709222
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid (CID 164621154) is 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccsc3)c2)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid?
The InChIKey is LMQCGAHJTABBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-12-2-4-13(5-3-12)18(21)20-17-9-15(14-6-7-24-11-14)8-16(10-17)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid?
3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid has a molecular weight of 337.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid is sourced from PubChem (CID 164621154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).