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

• ChemBase ID: 26592
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NC1CCCCC1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NC1CCCCC1)N
• InChI: InChI=1S/C16H24N2OS/c1-10-7-8-12-13(9-10)20-15(17)14(12)16(19)18-11-5-3-2-4-6-11/h10-11H,2-9,17H2,1H3,(H,18,19)
• InChIKey: PJTXSLCASVKCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422643
• PubChem SID: 160989899
• PubChem CID: 3372254

CALCULATED PROPERTIES

• Acid pKa: 15.944503
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.486054
• LogD (pH = 7.4): 4.4860573
• Log P: 4.4860573
• Molar Refractivity: 83.9823 cm^3
• Polarizability: 31.597282 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false