4-(2,6-dichlorophenyl)-11-ethoxy-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

C24H14Cl2N4O2S — CID 135507313

IUPAC4-(2,6-dichlorophenyl)-11-ethoxy-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(-c4c(Cl)cccc4Cl)nc3c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C24H14Cl2N4O2S/c1-2-32-23-13(11-27)16(12-7-4-3-5-8-12)18-19-20(33-24(18)30-23)22(31)29-21(28-19)17-14(25)9-6-10-15(17)26/h3-10H,2H2,1H3,(H,28,29,31)
InChIKeyUGWQAPXSXVGBFY-UHFFFAOYSA-N
MW493.38 g/mol
LogP6.44
Rot. Bonds4

About 4-(2,6-dichlorophenyl)-11-ethoxy-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

4-(2,6-dichlorophenyl)-11-ethoxy-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 135507313) has the molecular formula C24H14Cl2N4O2S and a molecular weight of 493.38 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-11-ethoxy-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 Name4-(2,6-dichlorophenyl)-11-ethoxy-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 CID135507313
Molecular FormulaC24H14Cl2N4O2S
Molecular Weight493.38 g/mol
Exact Mass492.02
IUPAC Name4-(2,6-dichlorophenyl)-11-ethoxy-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(-c4c(Cl)cccc4Cl)nc3c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C24H14Cl2N4O2S/c1-2-32-23-13(11-27)16(12-7-4-3-5-8-12)18-19-20(33-24(18)30-23)22(31)29-21(28-19)17-14(25)9-6-10-15(17)26/h3-10H,2H2,1H3,(H,28,29,31)
InChIKeyUGWQAPXSXVGBFY-UHFFFAOYSA-N
XLogP6.44
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,6-dichlorophenyl)-11-ethoxy-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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Related Compounds

3,6-Diamino-2-(3-chlorobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 51347532
3,6-Diamino-4-(2-chlorophenyl)-2-(3-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 51347985
3,6-Diamino-2-(4-chlorobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 51347528
3,6-Diamino-2-(2-chlorobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 51347533
3,6-Diamino-2-(4-chlorobenzoyl)-4-(2-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 51347836
3,6-Diamino-2-(4-chlorobenzoyl)-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 1037740
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
3,6-Diamino-2-(4-chlorobenzoyl)-4-(4-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 1828661
3-amino-5-cyano-6-ethoxy-N-(4-methoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 11988202
3-Amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 11988204
2-Acetyl-3-amino-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 11988205
3-Amino-2-[(4-chlorophenyl)aminocarbonyl]-5-cyano-6-ethoxy-4-phenylthieno[2,3-b]pyridine
CID 25107522

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-11-ethoxy-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 4-(2,6-dichlorophenyl)-11-ethoxy-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 135507313) is 4-(2,6-dichlorophenyl)-11-ethoxy-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 4-(2,6-dichlorophenyl)-11-ethoxy-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 4-(2,6-dichlorophenyl)-11-ethoxy-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(-c4c(Cl)cccc4Cl)nc3c2c(-c2ccccc2)c1C#N.
What is the InChIKey of 4-(2,6-dichlorophenyl)-11-ethoxy-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 UGWQAPXSXVGBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2N4O2S/c1-2-32-23-13(11-27)16(12-7-4-3-5-8-12)18-19-20(33-24(18)30-23)22(31)29-21(28-19)17-14(25)9-6-10-15(17)26/h3-10H,2H2,1H3,(H,28,29,31).
What are the key properties of 4-(2,6-dichlorophenyl)-11-ethoxy-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?
4-(2,6-dichlorophenyl)-11-ethoxy-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 493.38 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-11-ethoxy-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 135507313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).