1-ethyl-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)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 198975
• Molecular Formular: C23H23N3O4S
• Molecular Mass: 437.51142
• Monoisotopic Mass: 437.14092723
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)N(C(=S)NC1=O)CC
• Canonical SMILES: CCN1C(=S)NC(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C1=O
• InChI: InChI=1S/C23H23N3O4S/c1-3-26-21(28)17(20(27)24-23(26)31)11-16-12(2)15-10-13-6-4-8-25-9-5-7-14(18(13)25)19(15)30-22(16)29/h10-11H,3-9H2,1-2H3,(H,24,27,31)
• InChIKey: FDTAWLVUSFQGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-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)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-ethyl-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)-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164254885
• PubChem CID: 3705841

CALCULATED PROPERTIES

• Acid pKa: 7.6941986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2315874
• LogD (pH = 7.4): 3.0637023
• Log P: 3.2396529
• Molar Refractivity: 123.0957 cm^3
• Polarizability: 45.907413 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E
• Classification: Derivatives & analogs of Natural Compounds