2-amino-N-cyclopentyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26601
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NC1CCCC1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NC1CCCC1)N)(C)C
• InChI: InChI=1S/C19H30N2OS/c1-4-19(2,3)12-9-10-14-15(11-12)23-17(20)16(14)18(22)21-13-7-5-6-8-13/h12-13H,4-11,20H2,1-3H3,(H,21,22)
• InChIKey: UDSQYMLQUNFHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclopentyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-cyclopentyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-cyclopentyl-6-tert-pentyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422652
• PubChem SID: 160989908
• PubChem CID: 4469613

CALCULATED PROPERTIES

• Acid pKa: 15.942863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.5176888
• LogD (pH = 7.4): 5.517692
• Log P: 5.517692
• Molar Refractivity: 97.607 cm^3
• Polarizability: 37.115295 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false