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

• ChemBase ID: 26429
• Molecular Formular: C20H25NO2S
• Molecular Mass: 343.483
• Monoisotopic Mass: 343.16060005
• SMILES: c1(c(csc1N)c1ccc(cc1)C1CCCCC1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)scc1c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C20H25NO2S/c1-2-12-23-20(22)18-17(13-24-19(18)21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,13-14H,2-7,12,21H2,1H3
• InChIKey: KKMMSYVFCJXKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090949
• PubChem SID: 160989736
• PubChem CID: 25218933

CALCULATED PROPERTIES

• Acid pKa: 17.5996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.38578
• LogD (pH = 7.4): 6.38578
• Log P: 6.38578
• Molar Refractivity: 99.6498 cm^3
• Polarizability: 39.43015 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false