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

C11H10N4OS — CID 20894795

IUPAC5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(C)nnc12
InChIInChI=1S/C11H10N4OS/c1-5-4-6(2)12-10-7(5)8-9(17-10)11(16)15(3)14-13-8/h4H,1-3H3
InChIKeyMFDVFIMCHSUVOW-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.56
Rot. Bonds

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

5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 20894795) has the molecular formula C11H10N4OS and a molecular weight of 246.29 g/mol. Its IUPAC name is 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID20894795
Molecular FormulaC11H10N4OS
Molecular Weight246.29 g/mol
Exact Mass246.06
IUPAC Name5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(C)nnc12
InChIInChI=1S/C11H10N4OS/c1-5-4-6(2)12-10-7(5)8-9(17-10)11(16)15(3)14-13-8/h4H,1-3H3
InChIKeyMFDVFIMCHSUVOW-UHFFFAOYSA-N
XLogP1.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[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 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 20894795) is 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n(C)nnc12.
What is the InChIKey of 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is MFDVFIMCHSUVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-5-4-6(2)12-10-7(5)8-9(17-10)11(16)15(3)14-13-8/h4H,1-3H3.
What are the key properties of 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 246.29 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 20894795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).