N-methyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 82570
• Molecular Formular: C11H13NOS2
• Molecular Mass: 239.35702
• Monoisotopic Mass: 239.04385604
• SMILES: s1c(c2c(c1SC)C=CCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1sc(c2c1CCC=C2)SC
• InChI: InChI=1S/C11H13NOS2/c1-12-10(13)9-7-5-3-4-6-8(7)11(14-2)15-9/h4,6H,3,5H2,1-2H3,(H,12,13)
• InChIKey: GJWVQSCZTVQOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-methyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxamide
• Synonyms: N1-methyl-3-(methylthio)-6,7-dihydrobenzo[c]thiophene-1-carboxamide

Database IDs

• CAS Number: 175202-56-9
• MDL Number: MFCD00174308
• PubChem SID: 162069689
• PubChem CID: 2778765

CALCULATED PROPERTIES

• Acid pKa: 14.378726
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.927689
• LogD (pH = 7.4): 2.927689
• Log P: 2.9276893
• Molar Refractivity: 67.4406 cm^3
• Polarizability: 24.96332 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%