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

• ChemBase ID: 26727
• Molecular Formular: C16H16ClN3O3S
• Molecular Mass: 365.83454
• Monoisotopic Mass: 365.06009007
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1cc(ccc1Cl)[N+](=O)[O-])N
• InChI: InChI=1S/C16H16ClN3O3S/c1-8-2-4-10-13(6-8)24-15(18)14(10)16(21)19-12-7-9(20(22)23)3-5-11(12)17/h3,5,7-8H,2,4,6,18H2,1H3,(H,19,21)
• InChIKey: PDGCBNIQKRCINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03942566
• PubChem SID: 160990034
• PubChem CID: 4494513

CALCULATED PROPERTIES

• Acid pKa: 8.179155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.24752
• LogD (pH = 7.4): 5.185164
• Log P: 5.248384
• Molar Refractivity: 96.656 cm^3
• Polarizability: 34.91392 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false