propan-2-yl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

• ChemBase ID: 26351
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(OC)cccc1)N)C(=O)OC(C)C
• Canonical SMILES: COc1ccccc1NC(=O)c1sc(c(c1C)C(=O)OC(C)C)N
• InChI: InChI=1S/C17H20N2O4S/c1-9(2)23-17(21)13-10(3)14(24-15(13)18)16(20)19-11-7-5-6-8-12(11)22-4/h5-9H,18H2,1-4H3,(H,19,20)
• InChIKey: QTOVNBVUFJLMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-5-{[(2-methoxyphenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01993625
• PubChem SID: 160989658
• PubChem CID: 874668

CALCULATED PROPERTIES

• Acid pKa: 10.871385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.09769
• LogD (pH = 7.4): 4.097553
• Log P: 4.097692
• Molar Refractivity: 95.0388 cm^3
• Polarizability: 35.190853 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false