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

• ChemBase ID: 26340
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(cc(cc1)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C17H20N2O3S/c1-5-22-17(21)13-11(4)14(23-15(13)18)16(20)19-12-7-6-9(2)8-10(12)3/h6-8H,5,18H2,1-4H3,(H,19,20)
• InChIKey: RGIGVZONEAHWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• Synonyms: ethyl 2-amino-5-{[(2,4-dimethylphenyl)amino]carbonyl}-4-methylthiophene-3-carboxylate; Ethyl 2-amino-5-{[(2,4-dimethylphenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01626083
• PubChem SID: 160989647
• PubChem CID: 671085

CALCULATED PROPERTIES

• Acid pKa: 11.992502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.865631
• LogD (pH = 7.4): 4.8656206
• Log P: 4.865631
• Molar Refractivity: 94.2392 cm^3
• Polarizability: 34.333748 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.623

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%