2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C19H15N5S2 — CID 2816093

IUPAC2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ncnc3c2sc2nc(C)cc(C)c23)n1
InChIInChI=1S/C19H15N5S2/c1-9-5-11(3)23-17(13(9)7-20)26-19-16-15(21-8-22-19)14-10(2)6-12(4)24-18(14)25-16/h5-6,8H,1-4H3
InChIKeyYYAKFQXEFXOIBJ-UHFFFAOYSA-N
MW377.50 g/mol
LogP4.89
Rot. Bonds2

About 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2816093) has the molecular formula C19H15N5S2 and a molecular weight of 377.50 g/mol. Its IUPAC name is 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2816093
Molecular FormulaC19H15N5S2
Molecular Weight377.50 g/mol
Exact Mass377.08
IUPAC Name2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ncnc3c2sc2nc(C)cc(C)c23)n1
InChIInChI=1S/C19H15N5S2/c1-9-5-11(3)23-17(13(9)7-20)26-19-16-15(21-8-22-19)14-10(2)6-12(4)24-18(14)25-16/h5-6,8H,1-4H3
InChIKeyYYAKFQXEFXOIBJ-UHFFFAOYSA-N
XLogP4.89
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 2816093) is 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Sc2ncnc3c2sc2nc(C)cc(C)c23)n1.
What is the InChIKey of 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is YYAKFQXEFXOIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5S2/c1-9-5-11(3)23-17(13(9)7-20)26-19-16-15(21-8-22-19)14-10(2)6-12(4)24-18(14)25-16/h5-6,8H,1-4H3.
What are the key properties of 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 377.50 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2816093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).