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

• ChemBase ID: 26551
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)C)N
• InChI: InChI=1S/C18H22N2OS/c1-3-12-6-9-14-15(10-12)22-17(19)16(14)18(21)20-13-7-4-11(2)5-8-13/h4-5,7-8,12H,3,6,9-10,19H2,1-2H3,(H,20,21)
• InChIKey: HLABAHFROUWLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422604
• PubChem SID: 160989858
• PubChem CID: 17371212

CALCULATED PROPERTIES

• Acid pKa: 12.017891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.662344
• LogD (pH = 7.4): 5.6623354
• Log P: 5.6623454
• Molar Refractivity: 94.1687 cm^3
• Polarizability: 34.654037 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false