2-amino-6-tert-butyl-N-cyclopentyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26600
• Molecular Formular: C18H28N2OS
• Molecular Mass: 320.49272
• Monoisotopic Mass: 320.19223453
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)NC1CCCC1
• InChI: InChI=1S/C18H28N2OS/c1-18(2,3)11-8-9-13-14(10-11)22-16(19)15(13)17(21)20-12-6-4-5-7-12/h11-12H,4-10,19H2,1-3H3,(H,20,21)
• InChIKey: FNQJNEMOSUOKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422651
• PubChem SID: 160989907
• PubChem CID: 4476441

CALCULATED PROPERTIES

• Acid pKa: 15.9428835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.07312
• LogD (pH = 7.4): 5.0731235
• Log P: 5.0731235
• Molar Refractivity: 93.006 cm^3
• Polarizability: 35.275246 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