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

• ChemBase ID: 26571
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)OC)N)(C)C
• InChI: InChI=1S/C21H28N2O2S/c1-5-21(2,3)13-6-11-16-17(12-13)26-19(22)18(16)20(24)23-14-7-9-15(25-4)10-8-14/h7-10,13H,5-6,11-12,22H2,1-4H3,(H,23,24)
• InChIKey: PPFSGUAGQDTORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methoxyphenyl)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(4-methoxyphenyl)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-(4-methoxyphenyl)-6-tert-pentyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422613
• PubChem SID: 160989878
• PubChem CID: 17255528

CALCULATED PROPERTIES

• Acid pKa: 11.6434145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.0228844
• LogD (pH = 7.4): 6.022864
• Log P: 6.0228877
• Molar Refractivity: 109.2154 cm^3
• Polarizability: 40.932693 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false