1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone

C17H14N2O3S — CID 35501587

IUPAC1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone
SMILESCc1nc2ccccc2nc1SCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H14N2O3S/c1-10-17(19-13-5-3-2-4-12(13)18-10)23-9-16(22)11-6-7-14(20)15(21)8-11/h2-8,20-21H,9H2,1H3
InChIKeyYAGCOPGDGLCFSS-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.32
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone (PubChem CID 35501587) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone
PubChem CID35501587
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone
SMILESCc1nc2ccccc2nc1SCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H14N2O3S/c1-10-17(19-13-5-3-2-4-12(13)18-10)23-9-16(22)11-6-7-14(20)15(21)8-11/h2-8,20-21H,9H2,1H3
InChIKeyYAGCOPGDGLCFSS-UHFFFAOYSA-N
XLogP3.32
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7160898
methyl 2-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647566
1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7262982
1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7417980
N-[(2R)-2-hydroxypropyl]-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 40558768
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7855249
2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid
CID 64916743
1-(3,4-dihydroxyphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532480
N-(4-methoxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 3361602
N-(furan-2-ylmethyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 4218299
1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone
CID 63381744

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone (CID 35501587) is 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone is Cc1nc2ccccc2nc1SCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone?
The InChIKey is YAGCOPGDGLCFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-17(19-13-5-3-2-4-12(13)18-10)23-9-16(22)11-6-7-14(20)15(21)8-11/h2-8,20-21H,9H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone has a molecular weight of 326.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone is sourced from PubChem (CID 35501587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).