propyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26415
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(csc1N)c1ccc(cc1)C)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)scc1c1ccc(cc1)C
• InChI: InChI=1S/C15H17NO2S/c1-3-8-18-15(17)13-12(9-19-14(13)16)11-6-4-10(2)5-7-11/h4-7,9H,3,8,16H2,1-2H3
• InChIKey: KCBQLCZOZOIVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350997-19-2
• MDL Number: MFCD01924133
• PubChem SID: 160989722
• PubChem CID: 3795665

CALCULATED PROPERTIES

• Acid pKa: 17.600468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7842116
• LogD (pH = 7.4): 4.7842116
• Log P: 4.7842116
• Molar Refractivity: 78.4994 cm^3
• Polarizability: 30.944204 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false