3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one

C12H10N4O2S — CID 14616305

IUPAC3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one
SMILESCc1nc2ccccc2n(Cc2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C12H10N4O2S/c1-7-11(17)16(6-10-14-15-12(19)18-10)9-5-3-2-4-8(9)13-7/h2-5H,6H2,1H3,(H,15,19)
InChIKeyGCFWQIAQDKGVCU-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.80
Rot. Bonds2

About 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one

3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one (PubChem CID 14616305) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one
PubChem CID14616305
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one
SMILESCc1nc2ccccc2n(Cc2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C12H10N4O2S/c1-7-11(17)16(6-10-14-15-12(19)18-10)9-5-3-2-4-8(9)13-7/h2-5H,6H2,1H3,(H,15,19)
InChIKeyGCFWQIAQDKGVCU-UHFFFAOYSA-N
XLogP1.80
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one?
The IUPAC name of 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one (CID 14616305) is 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one.
What is the SMILES notation for 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one?
The canonical SMILES for 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one is Cc1nc2ccccc2n(Cc2n[nH]c(=S)o2)c1=O.
What is the InChIKey of 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one?
The InChIKey is GCFWQIAQDKGVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-7-11(17)16(6-10-14-15-12(19)18-10)9-5-3-2-4-8(9)13-7/h2-5H,6H2,1H3,(H,15,19).
What are the key properties of 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one?
3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one has a molecular weight of 274.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one is sourced from PubChem (CID 14616305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).