N-{6-benzyl-3-cyano-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}-2-chloropropanamide

• ChemBase ID: 72080
• Molecular Formular: C18H18ClN3OS
• Molecular Mass: 359.87302
• Monoisotopic Mass: 359.08591089
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccccc1)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H18ClN3OS/c1-12(19)17(23)21-18-15(9-20)14-7-8-22(11-16(14)24-18)10-13-5-3-2-4-6-13/h2-6,12H,7-8,10-11H2,1H3,(H,21,23)
• InChIKey: AFMOCRQNUQSDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-benzyl-3-cyano-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}-2-chloropropanamide
• IUPAC Traditional name: N-{6-benzyl-3-cyano-4H,5H,7H-thieno[2,3-c]pyridin-2-yl}-2-chloropropanamide
• Synonyms: N-(6-Benzyl-3-cyano-4,5,6,7-tetrahydrothieno-[2,3-c]pyridin-2-yl)-2-chloropropanamide

Database IDs

• PubChem SID: 162104238
• PubChem CID: 71300009

CALCULATED PROPERTIES

• Acid pKa: 10.055725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2254906
• LogD (pH = 7.4): 3.7320075
• Log P: 3.957796
• Molar Refractivity: 98.4044 cm^3
• Polarizability: 37.056847 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT