methyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

• ChemBase ID: 26327
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H14N2O3S/c1-8-10(14(18)19-2)12(15)20-11(8)13(17)16-9-6-4-3-5-7-9/h3-7H,15H2,1-2H3,(H,16,17)
• InChIKey: BWKPWQXMESIWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-(anilinocarbonyl)-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00159544
• PubChem SID: 160989634
• PubChem CID: 1518289

CALCULATED PROPERTIES

• Acid pKa: 11.715727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.48198
• LogD (pH = 7.4): 3.4819605
• Log P: 3.4819803
• Molar Refractivity: 79.4082 cm^3
• Polarizability: 28.982687 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false