methyl 4-{14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl}benzoate

• ChemBase ID: 190645
• Molecular Formular: C21H17N3O3S
• Molecular Mass: 391.44298
• Monoisotopic Mass: 391.09906242
• SMILES: C1(=S)N(C(=O)C2N1Cc1c(C2)c2c([nH]1)cccc2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1C(=S)N2C(C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H17N3O3S/c1-27-20(26)12-6-8-13(9-7-12)24-19(25)18-10-15-14-4-2-3-5-16(14)22-17(15)11-23(18)21(24)28/h2-9,18,22H,10-11H2,1H3
• InChIKey: WNZUKTLKYOSDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl}benzoate
• IUPAC Traditional name: methyl 4-{14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl}benzoate

Database IDs

• PubChem SID: 164246555
• PubChem CID: 3334951

CALCULATED PROPERTIES

• Acid pKa: 13.289026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5435176
• LogD (pH = 7.4): 3.543517
• Log P: 3.5435176
• Molar Refractivity: 109.2648 cm^3
• Polarizability: 43.06493 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds