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

C25H21F2N3O4S — CID 46258610

About ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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-fluorophenyl)-6-[(2-fluorophenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 46258610) has the molecular formula C25H21F2N3O4S and a molecular weight of 497.52 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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 Name: ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 46258610
• Molecular Formula: C25H21F2N3O4S
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.12
• IUPAC Name: ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(F)cc2)c(=O)n3Cc2ccccc2F)C1
• InChI: InChI=1S/C25H21F2N3O4S/c1-2-34-25(33)28-12-11-18-20(14-28)35-23-21(18)22(31)30(17-9-7-16(26)8-10-17)24(32)29(23)13-15-5-3-4-6-19(15)27/h3-10H,2,11-14H2,1H3
• InChIKey: XVIGJPDKMSJDIF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 73.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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-fluorophenyl)-6-[(2-fluorophenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 46258610) is ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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(F)cc2)c(=O)n3Cc2ccccc2F)C1.

What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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 XVIGJPDKMSJDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4S/c1-2-34-25(33)28-12-11-18-20(14-28)35-23-21(18)22(31)30(17-9-7-16(26)8-10-17)24(32)29(23)13-15-5-3-4-6-19(15)27/h3-10H,2,11-14H2,1H3.

What are the key properties of ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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 497.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-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 46258610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).