methyl 2-amino-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

• ChemBase ID: 59523
• Molecular Formular: C14H12Cl2N2O3S
• Molecular Mass: 359.22768
• Monoisotopic Mass: 357.99456861
• SMILES: s1c(c(c(c1C(=O)Nc1c(c(ccc1)Cl)Cl)C)C(=O)OC)N
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H12Cl2N2O3S/c1-6-9(14(20)21-2)12(17)22-11(6)13(19)18-8-5-3-4-7(15)10(8)16/h3-5H,17H2,1-2H3,(H,18,19)
• InChIKey: RTQASEZZQLVXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-{[(2,3-dichlorophenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD07614837
• PubChem SID: 162064286
• PubChem CID: 17062290

CALCULATED PROPERTIES

• Acid pKa: 9.7907915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6900487
• LogD (pH = 7.4): 4.6883955
• Log P: 4.6900697
• Molar Refractivity: 89.0178 cm^3
• Polarizability: 32.892036 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