methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate

C17H14N2O3S — CID 4092252

IUPACmethyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-22-17(21)12-8-6-11(7-9-12)10-23-16-15(20)18-13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYJJMUCMYSLVRRM-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate (PubChem CID 4092252) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate
PubChem CID4092252
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Namemethyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-22-17(21)12-8-6-11(7-9-12)10-23-16-15(20)18-13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYJJMUCMYSLVRRM-UHFFFAOYSA-N
XLogP3.00
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054172
N-[(2R)-2-hydroxypropyl]-2-[(3-oxo-4H-quinoxalin-2-yl)sulfanyl]acetamide
CID 27209722
methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 5292677
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methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-methoxybutyl)benzamide
CID 55724972
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 2369074
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24542842
methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride
CID 139828013
methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55618826

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate (CID 4092252) is methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is YJJMUCMYSLVRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-22-17(21)12-8-6-11(7-9-12)10-23-16-15(20)18-13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 326.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 4092252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).