7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile

C18H9N5S3 — CID 167190829

IUPAC7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile
SMILESCc1nc2c(-c3cccs3)c3nsnc3c(-c3cccs3)c2nc1C#N
InChIInChI=1S/C18H9N5S3/c1-9-10(8-19)21-16-14(12-5-3-7-25-12)18-17(22-26-23-18)13(15(16)20-9)11-4-2-6-24-11/h2-7H,1H3
InChIKeyUJJYRSUURQIFPS-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.27
Rot. Bonds2

About 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile

7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile (PubChem CID 167190829) has the molecular formula C18H9N5S3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile
PubChem CID167190829
Molecular FormulaC18H9N5S3
Molecular Weight391.51 g/mol
Exact Mass391.00
IUPAC Name7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile
SMILESCc1nc2c(-c3cccs3)c3nsnc3c(-c3cccs3)c2nc1C#N
InChIInChI=1S/C18H9N5S3/c1-9-10(8-19)21-16-14(12-5-3-7-25-12)18-17(22-26-23-18)13(15(16)20-9)11-4-2-6-24-11/h2-7H,1H3
InChIKeyUJJYRSUURQIFPS-UHFFFAOYSA-N
XLogP5.27
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile?
The IUPAC name of 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile (CID 167190829) is 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile.
What is the SMILES notation for 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile?
The canonical SMILES for 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile is Cc1nc2c(-c3cccs3)c3nsnc3c(-c3cccs3)c2nc1C#N.
What is the InChIKey of 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile?
The InChIKey is UJJYRSUURQIFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N5S3/c1-9-10(8-19)21-16-14(12-5-3-7-25-12)18-17(22-26-23-18)13(15(16)20-9)11-4-2-6-24-11/h2-7H,1H3.
What are the key properties of 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile?
7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile has a molecular weight of 391.51 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile is sourced from PubChem (CID 167190829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).