methyl 2-amino-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate

• ChemBase ID: 26383
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(csc1N)c1ccc(cc1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H17NO2S/c1-9(2)10-4-6-11(7-5-10)12-8-19-14(16)13(12)15(17)18-3/h4-9H,16H2,1-3H3
• InChIKey: SNPDDVOTBJHGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350990-20-4
• MDL Number: MFCD01921970
• PubChem SID: 160989690
• PubChem CID: 874635

CALCULATED PROPERTIES

• Acid pKa: 17.60735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6364694
• LogD (pH = 7.4): 4.6364694
• Log P: 4.6364694
• Molar Refractivity: 78.3764 cm^3
• Polarizability: 30.94278 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false