2-chloro-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

• ChemBase ID: 72366
• Molecular Formular: C18H17ClN2OS
• Molecular Mass: 344.85838
• Monoisotopic Mass: 344.07501185
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C18H17ClN2OS/c1-11(19)17(22)21-18-15(10-20)14-8-7-13(9-16(14)23-18)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3,(H,21,22)
• InChIKey: STNRKOCXVVIODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• Synonyms: 2-Chloro-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide

Database IDs

• PubChem SID: 162104131
• PubChem CID: 71299985

CALCULATED PROPERTIES

• Acid pKa: 10.171334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1251063
• LogD (pH = 7.4): 5.124417
• Log P: 5.125115
• Molar Refractivity: 94.2193 cm^3
• Polarizability: 35.377087 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT