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

• ChemBase ID: 26575
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)Nc1cccc(c1)OC)N
• InChI: InChI=1S/C18H22N2O2S/c1-3-11-7-8-14-15(9-11)23-17(19)16(14)18(21)20-12-5-4-6-13(10-12)22-2/h4-6,10-11H,3,7-9,19H2,1-2H3,(H,20,21)
• InChIKey: BIUSQWHQAXSDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422616
• PubChem SID: 160989882
• PubChem CID: 17376767

CALCULATED PROPERTIES

• Acid pKa: 11.420613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9912496
• LogD (pH = 7.4): 4.9912133
• Log P: 4.991253
• Molar Refractivity: 95.5907 cm^3
• Polarizability: 35.4139 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false