4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H13N5OS — CID 66496447

IUPAC4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nc(C)c3c(=O)n(-c4ccccc4S)ccc3n2n1
InChIInChI=1S/C16H13N5OS/c1-9-14-12(21-16(17-9)18-10(2)19-21)7-8-20(15(14)22)11-5-3-4-6-13(11)23/h3-8,23H,1-2H3
InChIKeyQOSQCELTKQZWJY-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.33
Rot. Bonds1

About 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496447) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496447
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nc(C)c3c(=O)n(-c4ccccc4S)ccc3n2n1
InChIInChI=1S/C16H13N5OS/c1-9-14-12(21-16(17-9)18-10(2)19-21)7-8-20(15(14)22)11-5-3-4-6-13(11)23/h3-8,23H,1-2H3
InChIKeyQOSQCELTKQZWJY-UHFFFAOYSA-N
XLogP2.33
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496447) is 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2nc(C)c3c(=O)n(-c4ccccc4S)ccc3n2n1.
What is the InChIKey of 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is QOSQCELTKQZWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-9-14-12(21-16(17-9)18-10(2)19-21)7-8-20(15(14)22)11-5-3-4-6-13(11)23/h3-8,23H,1-2H3.
What are the key properties of 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 323.38 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).