4-(propan-2-yl)-5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraen-3-one

• ChemBase ID: 215960
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: c12c(=O)n(c(=S)[nH]c1OCC1C2c2c(OC1)cccc2)C(C)C
• Canonical SMILES: CC(n1c(=S)[nH]c2c(c1=O)C1C(CO2)COc2c1cccc2)C
• InChI: InChI=1S/C17H18N2O3S/c1-9(2)19-16(20)14-13-10(8-22-15(14)18-17(19)23)7-21-12-6-4-3-5-11(12)13/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,23)
• InChIKey: PWKNUUJFHPSLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraen-3-one
• IUPAC Traditional name: 4-isopropyl-5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraen-3-one

Database IDs

• PubChem SID: 164271870
• PubChem CID: 16406456

CALCULATED PROPERTIES

• Acid pKa: 8.754503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3983738
• LogD (pH = 7.4): 2.3800447
• Log P: 2.3986127
• Molar Refractivity: 100.4275 cm^3
• Polarizability: 35.311714 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds