5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H20N4O2S — CID 87052465

IUPAC5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(CSc1ccccc1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H20N4O2S/c28-22(15-30-17-9-5-2-6-10-17)26-12-11-18-20(14-26)24-21-13-19(25-27(21)23(18)29)16-7-3-1-4-8-16/h1-10,13,25H,11-12,14-15H2
InChIKeyOUAGMEXCQXKJAA-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.37
Rot. Bonds4

About 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052465) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052465
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(CSc1ccccc1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H20N4O2S/c28-22(15-30-17-9-5-2-6-10-17)26-12-11-18-20(14-26)24-21-13-19(25-27(21)23(18)29)16-7-3-1-4-8-16/h1-10,13,25H,11-12,14-15H2
InChIKeyOUAGMEXCQXKJAA-UHFFFAOYSA-N
XLogP3.37
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052465) is 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(CSc1ccccc1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is OUAGMEXCQXKJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-22(15-30-17-9-5-2-6-10-17)26-12-11-18-20(14-26)24-21-13-19(25-27(21)23(18)29)16-7-3-1-4-8-16/h1-10,13,25H,11-12,14-15H2.
What are the key properties of 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 416.51 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-(2-phenylsulfanylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).