methyl 4-[({4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamothioyl)amino]benzoate

• ChemBase ID: 193979
• Molecular Formular: C22H18N2O4S
• Molecular Mass: 406.45432
• Monoisotopic Mass: 406.09872807
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=S)Nc1ccc(C(=O)OC)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=S)Nc1cc2oc3c(c2cc1OC)cccc3
• InChI: InChI=1S/C22H18N2O4S/c1-26-20-11-16-15-5-3-4-6-18(15)28-19(16)12-17(20)24-22(29)23-14-9-7-13(8-10-14)21(25)27-2/h3-12H,1-2H3,(H2,23,24,29)
• InChIKey: AHIRJGHITASXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamothioyl)amino]benzoate
• IUPAC Traditional name: methyl 4-[({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamothioyl)amino]benzoate

Database IDs

• PubChem SID: 164249889
• PubChem CID: 3571778

CALCULATED PROPERTIES

• Acid pKa: 8.221394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.0315485
• LogD (pH = 7.4): 4.974353
• Log P: 5.032332
• Molar Refractivity: 117.701 cm^3
• Polarizability: 46.322865 Å^3
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds