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

C26H22FN3O5S — CID 2135448

IUPACethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-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(F)cc2)c(=O)n3CC(=O)c2ccccc2)C1
InChIInChI=1S/C26H22FN3O5S/c1-2-35-26(34)28-13-12-19-21(15-28)36-24-22(19)23(32)30(18-10-8-17(27)9-11-18)25(33)29(24)14-20(31)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3
InChIKeyCQQXFGVXGAGFBM-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.75
Rot. Bonds5

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

ethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 2135448) has the molecular formula C26H22FN3O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-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-fluorophenyl)-3,5-dioxo-6-phenacyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID2135448
Molecular FormulaC26H22FN3O5S
Molecular Weight507.54 g/mol
Exact Mass507.13
IUPAC Nameethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-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(F)cc2)c(=O)n3CC(=O)c2ccccc2)C1
InChIInChI=1S/C26H22FN3O5S/c1-2-35-26(34)28-13-12-19-21(15-28)36-24-22(19)23(32)30(18-10-8-17(27)9-11-18)25(33)29(24)14-20(31)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3
InChIKeyCQQXFGVXGAGFBM-UHFFFAOYSA-N
XLogP3.75
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-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-fluorophenyl)-3,5-dioxo-6-phenacyl-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-fluorophenyl)-3,5-dioxo-6-phenacyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 2135448) is ethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-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-fluorophenyl)-3,5-dioxo-6-phenacyl-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-fluorophenyl)-3,5-dioxo-6-phenacyl-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(F)cc2)c(=O)n3CC(=O)c2ccccc2)C1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is CQQXFGVXGAGFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5S/c1-2-35-26(34)28-13-12-19-21(15-28)36-24-22(19)23(32)30(18-10-8-17(27)9-11-18)25(33)29(24)14-20(31)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 2135448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).