3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid

C11H7N5O2S2 — CID 94673392

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid
SMILESNc1nnc(Sc2nc3ccccc3nc2C(=O)O)s1
InChIInChI=1S/C11H7N5O2S2/c12-10-15-16-11(20-10)19-8-7(9(17)18)13-5-3-1-2-4-6(5)14-8/h1-4H,(H2,12,15)(H,17,18)
InChIKeyYVHKZXYHXBTECZ-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.91
Rot. Bonds3

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid (PubChem CID 94673392) has the molecular formula C11H7N5O2S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid
PubChem CID94673392
Molecular FormulaC11H7N5O2S2
Molecular Weight305.34 g/mol
Exact Mass305.00
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid
SMILESNc1nnc(Sc2nc3ccccc3nc2C(=O)O)s1
InChIInChI=1S/C11H7N5O2S2/c12-10-15-16-11(20-10)19-8-7(9(17)18)13-5-3-1-2-4-6(5)14-8/h1-4H,(H2,12,15)(H,17,18)
InChIKeyYVHKZXYHXBTECZ-UHFFFAOYSA-N
XLogP1.91
TPSA114.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[6,7-dichloro-3-[(E)-2-phenylethenyl]quinoxalin-2-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 20821178
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 593277
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7760139
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanehydrazide
CID 64560562
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 24557252
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 4814927
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2637961
ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
CID 7245320
iridium;phenanthridine-6-carboxylic acid
CID 59015465
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid (CID 94673392) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid is Nc1nnc(Sc2nc3ccccc3nc2C(=O)O)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid?
The InChIKey is YVHKZXYHXBTECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2S2/c12-10-15-16-11(20-10)19-8-7(9(17)18)13-5-3-1-2-4-6(5)14-8/h1-4H,(H2,12,15)(H,17,18).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid has a molecular weight of 305.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 94673392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).