5-amino-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase ID: 55933
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(sc2c(c1)cc(N)cc2)C(=O)N(C)C
• Canonical SMILES: Nc1ccc2c(c1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C11H12N2OS/c1-13(2)11(14)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,12H2,1-2H3
• InChIKey: GJEWXBDQJPCQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 832103-01-2
• MDL Number: MFCD11053995
• PubChem SID: 162060696
• PubChem CID: 11994538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.444486
• LogD (pH = 7.4): 1.4506967
• Log P: 1.4507765
• Molar Refractivity: 62.7544 cm^3
• Polarizability: 24.158344 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false