3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid

C20H17NO3S — CID 164620493

IUPAC3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C)s3)c2)cc1
InChIInChI=1S/C20H17NO3S/c1-12-3-6-14(7-4-12)19(22)21-17-10-15(9-16(11-17)20(23)24)18-8-5-13(2)25-18/h3-11H,1-2H3,(H,21,22)(H,23,24)
InChIKeyHQAGECQGGZSOKA-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.98
Rot. Bonds4

About 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid

3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid (PubChem CID 164620493) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid
PubChem CID164620493
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C)s3)c2)cc1
InChIInChI=1S/C20H17NO3S/c1-12-3-6-14(7-4-12)19(22)21-17-10-15(9-16(11-17)20(23)24)18-8-5-13(2)25-18/h3-11H,1-2H3,(H,21,22)(H,23,24)
InChIKeyHQAGECQGGZSOKA-UHFFFAOYSA-N
XLogP4.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Thiophene-2-amido)benzoic acid
CID 643302
3-[(4-phenylphenyl)carbamoyl]thiophene-2-carboxylic Acid
CID 9861992
4-[(4-Phenylphenyl)carbamoyl]thiophene-3-carboxylic acid
CID 23647302
SARS-CoV-2 PLpro Inhibitor, 75
CID 156907319
3-(Isopropyl(4-Methylbenzoyl)Amino)-5-Phenylthiophene-2-Carboxylic Acid
CID 503535
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
NEP inhibitor, 6k
CID 9797197
3-[5-oxo-3-(p-tolyl)-1H-pyrazol-2-yl]-5-phenyl-thiophene-2-carboxylic acid
CID 49862964
2-[(2-Acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid
CID 2808307
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid (CID 164620493) is 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C)s3)c2)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid?
The InChIKey is HQAGECQGGZSOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-12-3-6-14(7-4-12)19(22)21-17-10-15(9-16(11-17)20(23)24)18-8-5-13(2)25-18/h3-11H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid?
3-[(4-methylbenzoyl)amino]-5-(5-methylthiophen-2-yl)benzoic acid has a molecular weight of 351.43 g/mol, XLogP of 4.98, 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-(5-methylthiophen-2-yl)benzoic acid is sourced from PubChem (CID 164620493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).