5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

C16H15N3S — CID 2768440

IUPAC5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
SMILESCc1nc2c(c(-c3cccs3)c1C#N)N1CCC2CC1
InChIInChI=1S/C16H15N3S/c1-10-12(9-17)14(13-3-2-8-20-13)16-15(18-10)11-4-6-19(16)7-5-11/h2-3,8,11H,4-7H2,1H3
InChIKeyNKYUTGGJNGTIPE-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.69
Rot. Bonds1

About 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile (PubChem CID 2768440) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
PubChem CID2768440
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
SMILESCc1nc2c(c(-c3cccs3)c1C#N)N1CCC2CC1
InChIInChI=1S/C16H15N3S/c1-10-12(9-17)14(13-3-2-8-20-13)16-15(18-10)11-4-6-19(16)7-5-11/h2-3,8,11H,4-7H2,1H3
InChIKeyNKYUTGGJNGTIPE-UHFFFAOYSA-N
XLogP3.69
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile?
The IUPAC name of 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile (CID 2768440) is 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile?
The canonical SMILES for 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile is Cc1nc2c(c(-c3cccs3)c1C#N)N1CCC2CC1.
What is the InChIKey of 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile?
The InChIKey is NKYUTGGJNGTIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-10-12(9-17)14(13-3-2-8-20-13)16-15(18-10)11-4-6-19(16)7-5-11/h2-3,8,11H,4-7H2,1H3.
What are the key properties of 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile?
5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile has a molecular weight of 281.38 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-thiophen-2-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile is sourced from PubChem (CID 2768440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).