2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile

C17H9N3OS — CID 12862374

IUPAC2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
SMILESN#Cc1ccc2nc3sc(-c4ccccc4)cc3c(=O)n2c1
InChIInChI=1S/C17H9N3OS/c18-9-11-6-7-15-19-16-13(17(21)20(15)10-11)8-14(22-16)12-4-2-1-3-5-12/h1-8,10H
InChIKeyYFQHCGUSDHPXGN-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.45
Rot. Bonds1

About 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile

2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile (PubChem CID 12862374) has the molecular formula C17H9N3OS and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
PubChem CID12862374
Molecular FormulaC17H9N3OS
Molecular Weight303.35 g/mol
Exact Mass303.05
IUPAC Name2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
SMILESN#Cc1ccc2nc3sc(-c4ccccc4)cc3c(=O)n2c1
InChIInChI=1S/C17H9N3OS/c18-9-11-6-7-15-19-16-13(17(21)20(15)10-11)8-14(22-16)12-4-2-1-3-5-12/h1-8,10H
InChIKeyYFQHCGUSDHPXGN-UHFFFAOYSA-N
XLogP3.45
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The IUPAC name of 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile (CID 12862374) is 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile.
What is the SMILES notation for 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The canonical SMILES for 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile is N#Cc1ccc2nc3sc(-c4ccccc4)cc3c(=O)n2c1.
What is the InChIKey of 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The InChIKey is YFQHCGUSDHPXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3OS/c18-9-11-6-7-15-19-16-13(17(21)20(15)10-11)8-14(22-16)12-4-2-1-3-5-12/h1-8,10H.
What are the key properties of 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile has a molecular weight of 303.35 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile is sourced from PubChem (CID 12862374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).