2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid

C19H15NO3S — CID 709222

IUPAC2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C19H15NO3S/c1-12-7-9-14(10-8-12)17(21)20-18-16(19(22)23)15(11-24-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H,22,23)
InChIKeyUZPMFLMXOOMEAG-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.67
Rot. Bonds4

About 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid

2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid (PubChem CID 709222) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
PubChem CID709222
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C19H15NO3S/c1-12-7-9-14(10-8-12)17(21)20-18-16(19(22)23)15(11-24-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H,22,23)
InChIKeyUZPMFLMXOOMEAG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid (CID 709222) is 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The InChIKey is UZPMFLMXOOMEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-12-7-9-14(10-8-12)17(21)20-18-16(19(22)23)15(11-24-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic 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 2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 709222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).