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

C18H15NO3S — CID 1083058

IUPAC1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C18H15NO3S/c1-11-8-18(19-14-5-3-2-4-13(11)14)23-10-17(22)12-6-7-15(20)16(21)9-12/h2-9,20-21H,10H2,1H3
InChIKeyNDUNCUKJSWCQAS-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.93
Rot. Bonds4

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

1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 1083058) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
PubChem CID1083058
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C18H15NO3S/c1-11-8-18(19-14-5-3-2-4-13(11)14)23-10-17(22)12-6-7-15(20)16(21)9-12/h2-9,20-21H,10H2,1H3
InChIKeyNDUNCUKJSWCQAS-UHFFFAOYSA-N
XLogP3.93
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.93
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

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
1-(3,4-Dihydroxy-phenyl)-2-(quinolin-2-ylsulfanyl)-ethanone
CID 10804979
(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
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-6-phenylnicotinonitrile
CID 1515787
1-[4-Methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone
CID 737809
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolinylthio)ethanone
CID 977039
1-(3,4-Dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
CID 2241161
1-(4-Hydroxy-3-methoxyphenyl)-2-quinolin-2-ylsulfanylethanone
CID 178306528

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone (CID 1083058) is 1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone is Cc1cc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is NDUNCUKJSWCQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11-8-18(19-14-5-3-2-4-13(11)14)23-10-17(22)12-6-7-15(20)16(21)9-12/h2-9,20-21H,10H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 325.39 g/mol, XLogP of 3.93, 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-(4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 1083058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).