3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid

C21H19NO3S — CID 503534

IUPAC3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCCN(C(=O)c1ccc(C)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H19NO3S/c1-3-22(20(23)16-11-9-14(2)10-12-16)17-13-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25)
InChIKeyIDKCAQJAGNTIHF-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.09
Rot. Bonds5

About 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503534) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503534
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCCN(C(=O)c1ccc(C)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H19NO3S/c1-3-22(20(23)16-11-9-14(2)10-12-16)17-13-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25)
InChIKeyIDKCAQJAGNTIHF-UHFFFAOYSA-N
XLogP5.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 503534) is 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid is CCN(C(=O)c1ccc(C)cc1)c1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is IDKCAQJAGNTIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-3-22(20(23)16-11-9-14(2)10-12-16)17-13-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25).
What are the key properties of 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).