5-amino-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase ID: 56025
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: c1(sc2c(c1)cc(N)cc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc2c(s1)ccc(c2)N
• InChI: InChI=1S/C10H10N2OS/c1-12-10(13)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3,(H,12,13)
• InChIKey: FHARQFBENYPJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 5-amino-N-methyl-1-benzothiophene-2-carboxamide
• Synonyms: 5-Amino-N-methyl-1-benzothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD12197696
• PubChem SID: 162060788
• PubChem CID: 37979396

CALCULATED PROPERTIES

• Acid pKa: 14.533069
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.221157
• LogD (pH = 7.4): 1.227025
• Log P: 1.2271005
• Molar Refractivity: 57.8577 cm^3
• Polarizability: 22.31627 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