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

C26H24FN3O4S — CID 46258617

IUPACethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]-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(F)cc2)c(=O)n3Cc2cccc(C)c2)C1
InChIInChI=1S/C26H24FN3O4S/c1-3-34-26(33)28-12-11-20-21(15-28)35-24-22(20)23(31)30(19-9-7-18(27)8-10-19)25(32)29(24)14-17-6-4-5-16(2)13-17/h4-10,13H,3,11-12,14-15H2,1-2H3
InChIKeyNIGSUWMCMICXKS-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.22
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)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-[(3-methylphenyl)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 46258617) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)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 Nameethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID46258617
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC Nameethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]-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(F)cc2)c(=O)n3Cc2cccc(C)c2)C1
InChIInChI=1S/C26H24FN3O4S/c1-3-34-26(33)28-12-11-20-21(15-28)35-24-22(20)23(31)30(19-9-7-18(27)8-10-19)25(32)29(24)14-17-6-4-5-16(2)13-17/h4-10,13H,3,11-12,14-15H2,1-2H3
InChIKeyNIGSUWMCMICXKS-UHFFFAOYSA-N
XLogP4.22
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]-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-fluorophenyl)-6-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 46258617) is ethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)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-[(3-methylphenyl)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-[(3-methylphenyl)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)n3Cc2cccc(C)c2)C1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)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 NIGSUWMCMICXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-3-34-26(33)28-12-11-20-21(15-28)35-24-22(20)23(31)30(19-9-7-18(27)8-10-19)25(32)29(24)14-17-6-4-5-16(2)13-17/h4-10,13H,3,11-12,14-15H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)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-[(3-methylphenyl)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 493.56 g/mol, XLogP of 4.22, 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-[(3-methylphenyl)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 46258617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).