ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C24H29N3O4S — CID 46258670

IUPACethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(CC)cc2)c(=O)n3CC(C)C)C1
InChIInChI=1S/C24H29N3O4S/c1-5-16-7-9-17(10-8-16)27-21(28)20-18-11-12-25(24(30)31-6-2)14-19(18)32-22(20)26(23(27)29)13-15(3)4/h7-10,15H,5-6,11-14H2,1-4H3
InChIKeyQZCJZKZNNLKUSC-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.95
Rot. Bonds5

About ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 46258670) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID46258670
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nameethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(CC)cc2)c(=O)n3CC(C)C)C1
InChIInChI=1S/C24H29N3O4S/c1-5-16-7-9-17(10-8-16)27-21(28)20-18-11-12-25(24(30)31-6-2)14-19(18)32-22(20)26(23(27)29)13-15(3)4/h7-10,15H,5-6,11-14H2,1-4H3
InChIKeyQZCJZKZNNLKUSC-UHFFFAOYSA-N
XLogP3.95
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 46258670) is ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(CC)cc2)c(=O)n3CC(C)C)C1.
What is the InChIKey of ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is QZCJZKZNNLKUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-5-16-7-9-17(10-8-16)27-21(28)20-18-11-12-25(24(30)31-6-2)14-19(18)32-22(20)26(23(27)29)13-15(3)4/h7-10,15H,5-6,11-14H2,1-4H3.
What are the key properties of ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 46258670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).