13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

C23H25N3O2S — CID 5196183

IUPAC13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
SMILESC=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(CC)C3
InChIInChI=1S/C23H25N3O2S/c1-5-11-29-22-25-20-18(21(27)26(22)17-9-7-15(3)8-10-17)12-16-14-28-23(4,6-2)13-19(16)24-20/h5,7-10,12H,1,6,11,13-14H2,2-4H3
InChIKeyJNZNZRMZWFLBHH-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.61
Rot. Bonds5

About 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (PubChem CID 5196183) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.

Molecular Properties

Compound Name13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
PubChem CID5196183
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
SMILESC=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(CC)C3
InChIInChI=1S/C23H25N3O2S/c1-5-11-29-22-25-20-18(21(27)26(22)17-9-7-15(3)8-10-17)12-16-14-28-23(4,6-2)13-19(16)24-20/h5,7-10,12H,1,6,11,13-14H2,2-4H3
InChIKeyJNZNZRMZWFLBHH-UHFFFAOYSA-N
XLogP4.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The IUPAC name of 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (CID 5196183) is 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.
What is the SMILES notation for 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The canonical SMILES for 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is C=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(CC)C3.
What is the InChIKey of 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The InChIKey is JNZNZRMZWFLBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-5-11-29-22-25-20-18(21(27)26(22)17-9-7-15(3)8-10-17)12-16-14-28-23(4,6-2)13-19(16)24-20/h5,7-10,12H,1,6,11,13-14H2,2-4H3.
What are the key properties of 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one has a molecular weight of 407.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is sourced from PubChem (CID 5196183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).