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

• ChemBase ID: 199503
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: N1(C(=S)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)CC1OCCC1
• Canonical SMILES: O=C1N(CC2CCCO2)C(=S)N2C1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O2S/c22-17-16-8-13-12-5-1-2-6-14(12)19-15(13)10-20(16)18(24)21(17)9-11-4-3-7-23-11/h1-2,5-6,11,16,19H,3-4,7-10H2
• InChIKey: BGOBQFWAGHLUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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: 164255413
• PubChem CID: 4315894

CALCULATED PROPERTIES

• Acid pKa: 14.977732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3006713
• LogD (pH = 7.4): 2.3006713
• Log P: 2.3006713
• Molar Refractivity: 95.7166 cm^3
• Polarizability: 38.23595 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds