10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one

C20H12ClN5OS — CID 53304948

IUPAC10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2nc2[nH][nH]c(=S)n12
InChIInChI=1S/C20H12ClN5OS/c21-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)22-17-16(14)18(27)26-19(23-17)24-25-20(26)28/h1-10H,(H,25,28)(H,22,23,24)
InChIKeyJOEBCDYCMWJDDP-UHFFFAOYSA-N
MW405.87 g/mol
LogP4.62
Rot. Bonds2

About 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one

10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one (PubChem CID 53304948) has the molecular formula C20H12ClN5OS and a molecular weight of 405.87 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one.

Molecular Properties

Compound Name10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
PubChem CID53304948
Molecular FormulaC20H12ClN5OS
Molecular Weight405.87 g/mol
Exact Mass405.05
IUPAC Name10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2nc2[nH][nH]c(=S)n12
InChIInChI=1S/C20H12ClN5OS/c21-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)22-17-16(14)18(27)26-19(23-17)24-25-20(26)28/h1-10H,(H,25,28)(H,22,23,24)
InChIKeyJOEBCDYCMWJDDP-UHFFFAOYSA-N
XLogP4.62
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The IUPAC name of 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one (CID 53304948) is 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one.
What is the SMILES notation for 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The canonical SMILES for 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one is O=c1c2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2nc2[nH][nH]c(=S)n12.
What is the InChIKey of 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The InChIKey is JOEBCDYCMWJDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5OS/c21-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)22-17-16(14)18(27)26-19(23-17)24-25-20(26)28/h1-10H,(H,25,28)(H,22,23,24).
What are the key properties of 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one has a molecular weight of 405.87 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-12-phenyl-6-sulfanylidene-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one is sourced from PubChem (CID 53304948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).