N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]thiophene-2-carboxamide

• ChemBase ID: 224550
• Molecular Formular: C25H24N2O4S
• Molecular Mass: 448.53406
• Monoisotopic Mass: 448.14567826
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2sccc2)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1cccs1
• InChI: InChI=1S/C25H24N2O4S/c1-27-11-10-17-14-21(30-2)22(31-3)15-18(17)13-20(27)24(28)16-6-8-19(9-7-16)26-25(29)23-5-4-12-32-23/h4-9,12-15H,10-11H2,1-3H3,(H,26,29)
• InChIKey: LSXZXXAECBFPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]thiophene-2-carboxamide

Database IDs

• PubChem SID: 164280460
• PubChem CID: 52905079

CALCULATED PROPERTIES

• Acid pKa: 10.361382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2672977
• LogD (pH = 7.4): 4.2788215
• Log P: 4.279427
• Molar Refractivity: 129.2306 cm^3
• Polarizability: 47.500107 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds