propyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 26495
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: c1(c(sc2c1CCC(C2)c1ccccc1)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C18H21NO2S/c1-2-10-21-18(20)16-14-9-8-13(11-15(14)22-17(16)19)12-6-4-3-5-7-12/h3-7,13H,2,8-11,19H2,1H3
• InChIKey: HKADFWPBULFOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Propyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090988
• PubChem SID: 160989802
• PubChem CID: 25218942

CALCULATED PROPERTIES

• Acid pKa: 18.56093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6290817
• LogD (pH = 7.4): 5.6290817
• Log P: 5.6290817
• Molar Refractivity: 90.3859 cm^3
• Polarizability: 34.223076 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false