7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile

C15H6N4S3 — CID 139212090

IUPAC7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile
SMILESN#Cc1ncc2nsnc2c1-c1cc2c(s1)-c1sccc1C2
InChIInChI=1S/C15H6N4S3/c16-5-9-12(13-10(6-17-9)18-22-19-13)11-4-8-3-7-1-2-20-14(7)15(8)21-11/h1-2,4,6H,3H2
InChIKeyQMUXILPFOBXQIA-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.32
Rot. Bonds1

About 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile

7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile (PubChem CID 139212090) has the molecular formula C15H6N4S3 and a molecular weight of 338.44 g/mol. Its IUPAC name is 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile
PubChem CID139212090
Molecular FormulaC15H6N4S3
Molecular Weight338.44 g/mol
Exact Mass337.98
IUPAC Name7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile
SMILESN#Cc1ncc2nsnc2c1-c1cc2c(s1)-c1sccc1C2
InChIInChI=1S/C15H6N4S3/c16-5-9-12(13-10(6-17-9)18-22-19-13)11-4-8-3-7-1-2-20-14(7)15(8)21-11/h1-2,4,6H,3H2
InChIKeyQMUXILPFOBXQIA-UHFFFAOYSA-N
XLogP4.32
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile?
The IUPAC name of 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile (CID 139212090) is 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile is N#Cc1ncc2nsnc2c1-c1cc2c(s1)-c1sccc1C2.
What is the InChIKey of 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile?
The InChIKey is QMUXILPFOBXQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6N4S3/c16-5-9-12(13-10(6-17-9)18-22-19-13)11-4-8-3-7-1-2-20-14(7)15(8)21-11/h1-2,4,6H,3H2.
What are the key properties of 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile?
7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile has a molecular weight of 338.44 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine-6-carbonitrile is sourced from PubChem (CID 139212090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).