methyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26453
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: c1(c(sc(c1c1cc(Cl)ccc1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1cccc(c1)Cl)C
• InChI: InChI=1S/C13H12ClNO2S/c1-7-10(8-4-3-5-9(14)6-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3
• InChIKey: HPDKWAMZPUBCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 350989-61-6
• MDL Number: MFCD01922093
• PubChem SID: 160989760
• PubChem CID: 717069

CALCULATED PROPERTIES

• Acid pKa: 18.509642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6413655
• LogD (pH = 7.4): 4.6413655
• Log P: 4.6413655
• Molar Refractivity: 74.0467 cm^3
• Polarizability: 29.126793 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false