2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole

C12H9ClN4S2 — CID 22341086

IUPAC2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2nc3ccc(Cl)cc3nc2C)s1
InChIInChI=1S/C12H9ClN4S2/c1-6-11(19-12-17-16-7(2)18-12)15-9-4-3-8(13)5-10(9)14-6/h3-5H,1-2H3
InChIKeyUJEDHKMXSXQYQK-UHFFFAOYSA-N
MW308.82 g/mol
LogP3.90
Rot. Bonds2

About 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole

2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole (PubChem CID 22341086) has the molecular formula C12H9ClN4S2 and a molecular weight of 308.82 g/mol. Its IUPAC name is 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole
PubChem CID22341086
Molecular FormulaC12H9ClN4S2
Molecular Weight308.82 g/mol
Exact Mass308.00
IUPAC Name2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2nc3ccc(Cl)cc3nc2C)s1
InChIInChI=1S/C12H9ClN4S2/c1-6-11(19-12-17-16-7(2)18-12)15-9-4-3-8(13)5-10(9)14-6/h3-5H,1-2H3
InChIKeyUJEDHKMXSXQYQK-UHFFFAOYSA-N
XLogP3.90
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole (CID 22341086) is 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole is Cc1nnc(Sc2nc3ccc(Cl)cc3nc2C)s1.
What is the InChIKey of 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole?
The InChIKey is UJEDHKMXSXQYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S2/c1-6-11(19-12-17-16-7(2)18-12)15-9-4-3-8(13)5-10(9)14-6/h3-5H,1-2H3.
What are the key properties of 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole?
2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole has a molecular weight of 308.82 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-methylquinoxalin-2-yl)sulfanyl-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 22341086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).