2-amino-N-cyclohexyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26593
• Molecular Formular: C17H26N2OS
• Molecular Mass: 306.46614
• Monoisotopic Mass: 306.17658446
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)NC1CCCCC1
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)NC1CCCCC1)N
• InChI: InChI=1S/C17H26N2OS/c1-2-11-8-9-13-14(10-11)21-16(18)15(13)17(20)19-12-6-4-3-5-7-12/h11-12H,2-10,18H2,1H3,(H,19,20)
• InChIKey: PWAWLLVCZOVEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422644
• PubChem SID: 160989900
• PubChem CID: 4349021

CALCULATED PROPERTIES

• Acid pKa: 15.943966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.9306226
• LogD (pH = 7.4): 4.930626
• Log P: 4.930626
• Molar Refractivity: 88.5833 cm^3
• Polarizability: 33.435875 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false