2-amino-6-tert-butyl-N-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26729
• Molecular Formular: C19H22ClN3O3S
• Molecular Mass: 407.91428
• Monoisotopic Mass: 407.10704026
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)Nc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C19H22ClN3O3S/c1-19(2,3)10-4-6-12-15(8-10)27-17(21)16(12)18(24)22-14-9-11(23(25)26)5-7-13(14)20/h5,7,9-10H,4,6,8,21H2,1-3H3,(H,22,24)
• InChIKey: SDPIVVMDWSZLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944400
• PubChem SID: 160990036
• PubChem CID: 4511557

CALCULATED PROPERTIES

• Acid pKa: 8.178778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.279154
• LogD (pH = 7.4): 6.216748
• Log P: 6.2800193
• Molar Refractivity: 110.2807 cm^3
• Polarizability: 40.397804 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false