1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone

C17H13NO3S — CID 10804979

IUPAC1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H13NO3S/c19-14-7-5-12(9-15(14)20)16(21)10-22-17-8-6-11-3-1-2-4-13(11)18-17/h1-9,19-20H,10H2
InChIKeyOLTONGSWHUCPLK-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.62
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone

1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone (PubChem CID 10804979) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone
PubChem CID10804979
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H13NO3S/c19-14-7-5-12(9-15(14)20)16(21)10-22-17-8-6-11-3-1-2-4-13(11)18-17/h1-9,19-20H,10H2
InChIKeyOLTONGSWHUCPLK-UHFFFAOYSA-N
XLogP3.62
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methyl(2-quinolylthio))ethan-1-one
CID 1083058
2-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 720372
1-(1,3-Benzodioxol-5-yl)-2-(2-quinolinylthio)ethanone
CID 976767
1-(1,3-Benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 1228660
5-Acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 764910
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone
CID 4066568
(2E)-1-(4-hydroxyphenyl)-3-(quinolin-2-yl)prop-2-en-1-one
CID 16408376
1-(3,4-Dihydroxyphenyl)-2-(pyridin-2-ylsulfanyl)ethan-1-one
CID 4259371
(E)-1-(3,4-dihydroxyphenyl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
CID 164616734
(E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one
CID 164627640
1-(4-Hydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one
CID 68087862
1-(3-Hydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one
CID 72185985

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone (CID 10804979) is 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2n1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone?
The InChIKey is OLTONGSWHUCPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-14-7-5-12(9-15(14)20)16(21)10-22-17-8-6-11-3-1-2-4-13(11)18-17/h1-9,19-20H,10H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone has a molecular weight of 311.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 10804979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).