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

• ChemBase ID: 26339
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccc(cc1)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C16H18N2O4S/c1-4-22-16(20)12-9(2)13(23-14(12)17)15(19)18-10-5-7-11(21-3)8-6-10/h5-8H,4,17H2,1-3H3,(H,18,19)
• InChIKey: GMDIHVABFGQCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5-{[(4-methoxyphenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate; 2-Amino-5-(4-methoxy-phenylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01151574
• PubChem SID: 160989646
• PubChem CID: 742317

CALCULATED PROPERTIES

• Acid pKa: 11.513543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6811166
• LogD (pH = 7.4): 3.6810853
• Log P: 3.681117
• Molar Refractivity: 90.62 cm^3
• Polarizability: 33.35735 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.216

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%