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

• ChemBase ID: 252750
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc2c(c1C#N)CCC(C2)C
• InChI: InChI=1S/C13H15ClN2OS/c1-8-2-3-9-10(7-15)13(18-11(9)6-8)16-12(17)4-5-14/h8H,2-6H2,1H3,(H,16,17)
• InChIKey: QKEWDWLJUJHGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01350305
• PubChem SID: 164308660
• PubChem CID: 3438182

CALCULATED PROPERTIES

• Acid pKa: 10.483499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6595552
• LogD (pH = 7.4): 3.6592193
• Log P: 3.6595595
• Molar Refractivity: 74.3298 cm^3
• Polarizability: 27.743837 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%