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

C18H14N4O2S — CID 164617015

IUPAC3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one
SMILESO=c1c(Cc2ccccc2)nc2ccccc2n1Cc1n[nH]c(=S)o1
InChIInChI=1S/C18H14N4O2S/c23-17-14(10-12-6-2-1-3-7-12)19-13-8-4-5-9-15(13)22(17)11-16-20-21-18(25)24-16/h1-9H,10-11H2,(H,21,25)
InChIKeyQYVCLWCQTZFNAR-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.08
Rot. Bonds4

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

3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one (PubChem CID 164617015) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one
PubChem CID164617015
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one
SMILESO=c1c(Cc2ccccc2)nc2ccccc2n1Cc1n[nH]c(=S)o1
InChIInChI=1S/C18H14N4O2S/c23-17-14(10-12-6-2-1-3-7-12)19-13-8-4-5-9-15(13)22(17)11-16-20-21-18(25)24-16/h1-9H,10-11H2,(H,21,25)
InChIKeyQYVCLWCQTZFNAR-UHFFFAOYSA-N
XLogP3.08
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Benzyl-2-oxoquinoxalin-1-yl)acetohydrazide
CID 164615411
3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one
CID 164612523
1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one
CID 164617560
[[2-(3-Benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea
CID 164620695
(2E)-2-[(3-hydroxyquinoxalin-2-yl)(phenyl)methylidene]hydrazinecarbothioamide
CID 135651714
[[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea
CID 3291976
3-methyl-1-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]-2(1H)-quinoxalinone
CID 14616305
[(Z)-[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea
CID 136792554

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one?
The IUPAC name of 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one (CID 164617015) is 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one.
What is the SMILES notation for 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one?
The canonical SMILES for 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one is O=c1c(Cc2ccccc2)nc2ccccc2n1Cc1n[nH]c(=S)o1.
What is the InChIKey of 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one?
The InChIKey is QYVCLWCQTZFNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-17-14(10-12-6-2-1-3-7-12)19-13-8-4-5-9-15(13)22(17)11-16-20-21-18(25)24-16/h1-9H,10-11H2,(H,21,25).
What are the key properties of 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one?
3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one has a molecular weight of 350.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one is sourced from PubChem (CID 164617015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).