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

• ChemBase ID: 26568
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C17H20N2O2S/c1-10-3-8-13-14(9-10)22-16(18)15(13)17(20)19-11-4-6-12(21-2)7-5-11/h4-7,10H,3,8-9,18H2,1-2H3,(H,19,20)
• InChIKey: DXKGDORBYCLBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422611
• PubChem SID: 160989875
• PubChem CID: 17379210

CALCULATED PROPERTIES

• Acid pKa: 11.643796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.546681
• LogD (pH = 7.4): 4.5466604
• Log P: 4.5466843
• Molar Refractivity: 90.9897 cm^3
• Polarizability: 33.57461 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false