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

• ChemBase ID: 26347
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccccc1)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C16H18N2O3S/c1-9(2)21-16(20)12-10(3)13(22-14(12)17)15(19)18-11-7-5-4-6-8-11/h4-9H,17H2,1-3H3,(H,18,19)
• InChIKey: PMYYJDAQOZISTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01993622
• PubChem SID: 160989654
• PubChem CID: 3688985

CALCULATED PROPERTIES

• Acid pKa: 11.715465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.255363
• LogD (pH = 7.4): 4.2553434
• Log P: 4.2553635
• Molar Refractivity: 88.5756 cm^3
• Polarizability: 32.64898 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false