13-(4-methoxyphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 198692
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O2S/c1-12-19-16(15-5-3-4-6-17(15)22-19)11-18-20(25)24(21(27)23(12)18)13-7-9-14(26-2)10-8-13/h3-10,12,18,22H,11H2,1-2H3
• InChIKey: DNDWVNORCRQDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-methoxyphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: 13-(4-methoxyphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164254602
• PubChem CID: 3721346

CALCULATED PROPERTIES

• Acid pKa: 13.274875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7989445
• LogD (pH = 7.4): 3.798944
• Log P: 3.7989445
• Molar Refractivity: 108.1215 cm^3
• Polarizability: 43.02597 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds