2,3-dimethoxy-6-[10-methoxy-4-(thiophen-2-yl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid

• ChemBase ID: 191463
• Molecular Formular: C24H22N2O6S
• Molecular Mass: 466.50628
• Monoisotopic Mass: 466.11985743
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1sccc1)cccc3OC
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1Oc2c(OC)cccc2C2N1N=C(C2)c1cccs1
• InChI: InChI=1S/C24H22N2O6S/c1-29-17-7-4-6-13-16-12-15(19-8-5-11-33-19)25-26(16)23(32-21(13)17)14-9-10-18(30-2)22(31-3)20(14)24(27)28/h4-11,16,23H,12H2,1-3H3,(H,27,28)
• InChIKey: FEHHUPDAJQUCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-[10-methoxy-4-(thiophen-2-yl)-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-6-[10-methoxy-4-(thiophen-2-yl)-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid

Database IDs

• PubChem SID: 164247373
• PubChem CID: 3827425

CALCULATED PROPERTIES

• Acid pKa: 2.985195
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.4699425
• LogD (pH = 7.4): 0.4767055
• Log P: 3.9540367
• Molar Refractivity: 121.4145 cm^3
• Polarizability: 46.83644 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds