6-ethyl-13,13-dimethyl-5-[(2-methylprop-2-en-1-yl)sulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,8-tetraen-7-one

• ChemBase ID: 197572
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1c(n(c(=O)c2c1nc1c(c2)COC(C1)(C)C)CC)SCC(=C)C
• Canonical SMILES: CCn1c(SCC(=C)C)nc2c(c1=O)cc1c(n2)CC(OC1)(C)C
• InChI: InChI=1S/C18H23N3O2S/c1-6-21-16(22)13-7-12-9-23-18(4,5)8-14(12)19-15(13)20-17(21)24-10-11(2)3/h7H,2,6,8-10H2,1,3-5H3
• InChIKey: FDCKDFDNDXVNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-13,13-dimethyl-5-[(2-methylprop-2-en-1-yl)sulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-7-one
• IUPAC Traditional name: 6-ethyl-13,13-dimethyl-5-[(2-methylprop-2-en-1-yl)sulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-7-one

Database IDs

• PubChem SID: 164253482
• PubChem CID: 907552

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6181028
• LogD (pH = 7.4): 3.6181037
• Log P: 3.6181037
• Molar Refractivity: 99.9609 cm^3
• Polarizability: 37.080227 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds