N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)thiophene-2-carboxamide

• ChemBase ID: 226475
• Molecular Formular: C26H24N2O5S
• Molecular Mass: 476.54416
• Monoisotopic Mass: 476.14059288
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)c2sccc2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C26H24N2O5S/c1-15-6-7-17(11-19(15)27-26(30)22-5-4-10-34-22)23(29)20-13-18-16(8-9-28(20)2)12-21-25(24(18)31-3)33-14-32-21/h4-7,10-13H,8-9,14H2,1-3H3,(H,27,30)
• InChIKey: NMSGWMDXWAZANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)thiophene-2-carboxamide

Database IDs

• PubChem SID: 164282385
• PubChem CID: 71753640

CALCULATED PROPERTIES

• Acid pKa: 9.954081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.569028
• LogD (pH = 7.4): 4.572543
• Log P: 4.5737534
• Molar Refractivity: 133.5755 cm^3
• Polarizability: 49.23431 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds