4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H16N4OS — CID 25021147

IUPAC4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(Cc3cccnc3)c(C)nc12
InChIInChI=1S/C18H16N4OS/c1-10-7-11(2)20-17-14(10)15-16(24-17)18(23)22(12(3)21-15)9-13-5-4-6-19-8-13/h4-8H,9H2,1-3H3
InChIKeyYSWNUWOKOIZFMC-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.37
Rot. Bonds2

About 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 25021147) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID25021147
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(Cc3cccnc3)c(C)nc12
InChIInChI=1S/C18H16N4OS/c1-10-7-11(2)20-17-14(10)15-16(24-17)18(23)22(12(3)21-15)9-13-5-4-6-19-8-13/h4-8H,9H2,1-3H3
InChIKeyYSWNUWOKOIZFMC-UHFFFAOYSA-N
XLogP3.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 25021147) is 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3cccnc3)c(C)nc12.
What is the InChIKey of 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is YSWNUWOKOIZFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-10-7-11(2)20-17-14(10)15-16(24-17)18(23)22(12(3)21-15)9-13-5-4-6-19-8-13/h4-8H,9H2,1-3H3.
What are the key properties of 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 336.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 25021147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).