11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile

C24H15FN4O2S — CID 135457541

IUPAC11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile
SMILESCCOc1nc2sc3c(=O)[nH]c(-c4ccc(F)cc4)nc3c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C24H15FN4O2S/c1-2-31-23-16(12-26)17(13-6-4-3-5-7-13)18-19-20(32-24(18)29-23)22(30)28-21(27-19)14-8-10-15(25)11-9-14/h3-11H,2H2,1H3,(H,27,28,30)
InChIKeyXXHKIWZFQAASLH-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.28
Rot. Bonds4

About 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile

11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile (PubChem CID 135457541) has the molecular formula C24H15FN4O2S and a molecular weight of 442.48 g/mol. Its IUPAC name is 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile
PubChem CID135457541
Molecular FormulaC24H15FN4O2S
Molecular Weight442.48 g/mol
Exact Mass442.09
IUPAC Name11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile
SMILESCCOc1nc2sc3c(=O)[nH]c(-c4ccc(F)cc4)nc3c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C24H15FN4O2S/c1-2-31-23-16(12-26)17(13-6-4-3-5-7-13)18-19-20(32-24(18)29-23)22(30)28-21(27-19)14-8-10-15(25)11-9-14/h3-11H,2H2,1H3,(H,27,28,30)
InChIKeyXXHKIWZFQAASLH-UHFFFAOYSA-N
XLogP5.28
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile?
The IUPAC name of 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile (CID 135457541) is 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile.
What is the SMILES notation for 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile?
The canonical SMILES for 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile is CCOc1nc2sc3c(=O)[nH]c(-c4ccc(F)cc4)nc3c2c(-c2ccccc2)c1C#N.
What is the InChIKey of 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile?
The InChIKey is XXHKIWZFQAASLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN4O2S/c1-2-31-23-16(12-26)17(13-6-4-3-5-7-13)18-19-20(32-24(18)29-23)22(30)28-21(27-19)14-8-10-15(25)11-9-14/h3-11H,2H2,1H3,(H,27,28,30).
What are the key properties of 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile?
11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile has a molecular weight of 442.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethoxy-4-(4-fluorophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile is sourced from PubChem (CID 135457541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).