S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate

C13H11N3O3S — CID 12837890

IUPACS-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate
SMILESCC(=O)NC(=O)CSC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C13H11N3O3S/c1-8(17)15-12(18)7-20-13(19)11-6-14-9-4-2-3-5-10(9)16-11/h2-6H,7H2,1H3,(H,15,17,18)
InChIKeyAYQSPEBIKHLRBJ-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.17
Rot. Bonds3

About S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate

S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate (PubChem CID 12837890) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate.

Molecular Properties

Compound NameS-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate
PubChem CID12837890
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameS-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate
SMILESCC(=O)NC(=O)CSC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C13H11N3O3S/c1-8(17)15-12(18)7-20-13(19)11-6-14-9-4-2-3-5-10(9)16-11/h2-6H,7H2,1H3,(H,15,17,18)
InChIKeyAYQSPEBIKHLRBJ-UHFFFAOYSA-N
XLogP1.17
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(1-quinoxalin-2-ylethylideneamino)acetamide
CID 74516260
ethyl quinoxaline-2-carboxylate
CID 582701
N-[3-(4-acetamidophenyl)prop-2-ynyl]quinoxaline-2-carboxamide
CID 90551692
1-quinoxalin-2-ylbutan-1-one
CID 14895791
(2-oxo-2-quinoxalin-2-ylethyl) acetate
CID 119091259
N-(2-methylpropoxy)quinoxaline-2-carboxamide
CID 113304479
N-[(2-methylphenyl)methyl]quinoxaline-2-carboxamide
CID 17418457
N-(2-methylpropyl)quinoxaline-2-carboxamide
CID 32978197
N-[(2S)-1-aminopropan-2-yl]quinoxaline-2-carboxamide
CID 120507243
N-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)quinoxaline-2-carboxamide
CID 162626866
N-[(Z)-1-quinoxalin-2-ylethylideneamino]pyridine-4-carboxamide
CID 26974464
[4-(methylamino)piperidin-1-yl]-quinoxalin-2-ylmethanone;dihydrochloride
CID 119559840

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate?
The IUPAC name of S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate (CID 12837890) is S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate.
What is the SMILES notation for S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate?
The canonical SMILES for S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate is CC(=O)NC(=O)CSC(=O)c1cnc2ccccc2n1.
What is the InChIKey of S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate?
The InChIKey is AYQSPEBIKHLRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-8(17)15-12(18)7-20-13(19)11-6-14-9-4-2-3-5-10(9)16-11/h2-6H,7H2,1H3,(H,15,17,18).
What are the key properties of S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate?
S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate has a molecular weight of 289.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamido-2-oxoethyl) quinoxaline-2-carbothioate is sourced from PubChem (CID 12837890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).