2-amino-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 57805
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C10H14N2OS/c1-12-10(13)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3,(H,12,13)
• InChIKey: GZPPSXCHBNAOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• CAS Number: 38201-62-6
• MDL Number: MFCD00782114
• PubChem SID: 162062568
• PubChem CID: 3656430

CALCULATED PROPERTIES

• Acid pKa: 15.73793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3997676
• LogD (pH = 7.4): 2.3997679
• Log P: 2.3997679
• Molar Refractivity: 58.4195 cm^3
• Polarizability: 21.305311 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false