5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 195179
• Molecular Formular: C35H31N3O4S
• Molecular Mass: 589.70334
• Monoisotopic Mass: 589.20352749
• SMILES: N1(C(=S)N(C(=O)/C(=C\c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C1=O)c1c(C)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1/C(=C/c2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)/C(=O)N(C(=S)N1c1ccccc1C)c1ccccc1C
• InChI: InChI=1S/C35H31N3O4S/c1-20-10-4-6-14-28(20)37-32(39)27(33(40)38(35(37)43)29-15-7-5-11-21(29)2)19-26-22(3)25-18-23-12-8-16-36-17-9-13-24(30(23)36)31(25)42-34(26)41/h4-7,10-11,14-15,18-19H,8-9,12-13,16-17H2,1-3H3
• InChIKey: CKVLSIRUMRVJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164251089
• PubChem CID: 1633955

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.4439507
• LogD (pH = 7.4): 7.449213
• Log P: 7.4492807
• Molar Refractivity: 172.8814 cm^3
• Polarizability: 64.912384 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds