4-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H12N6OS — CID 16653544

IUPAC4-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(Cc4cccnc4)ccc3n2n1
InChIInChI=1S/C15H12N6OS/c1-23-15-18-14-17-8-11-12(21(14)19-15)4-6-20(13(11)22)9-10-3-2-5-16-7-10/h2-8H,9H2,1H3
InChIKeyPCIKKZZGTAFIQO-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.60
Rot. Bonds3

About 4-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653544) has the molecular formula C15H12N6OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-methylsulfanyl-11-(pyridin-3-ylmethyl)-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-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653544
Molecular FormulaC15H12N6OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name4-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(Cc4cccnc4)ccc3n2n1
InChIInChI=1S/C15H12N6OS/c1-23-15-18-14-17-8-11-12(21(14)19-15)4-6-20(13(11)22)9-10-3-2-5-16-7-10/h2-8H,9H2,1H3
InChIKeyPCIKKZZGTAFIQO-UHFFFAOYSA-N
XLogP1.60
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methylsulfanyl-11-(pyridin-3-ylmethyl)-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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Related Compounds

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US11186582, Example 532
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US9296747, Example 8
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5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (pyridin-3-ylmethyl)-amide
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2,7-dimethyl-N-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-11-(pyridin-3-ylmethyl)-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-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653544) is 4-methylsulfanyl-11-(pyridin-3-ylmethyl)-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-methylsulfanyl-11-(pyridin-3-ylmethyl)-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-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CSc1nc2ncc3c(=O)n(Cc4cccnc4)ccc3n2n1.
What is the InChIKey of 4-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is PCIKKZZGTAFIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6OS/c1-23-15-18-14-17-8-11-12(21(14)19-15)4-6-20(13(11)22)9-10-3-2-5-16-7-10/h2-8H,9H2,1H3.
What are the key properties of 4-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methylsulfanyl-11-(pyridin-3-ylmethyl)-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 324.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-11-(pyridin-3-ylmethyl)-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 16653544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).