2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde

C18H15NO2S — CID 1481616

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde
SMILESCOc1cccc(CSc2nc3ccccc3cc2C=O)c1
InChIInChI=1S/C18H15NO2S/c1-21-16-7-4-5-13(9-16)12-22-18-15(11-20)10-14-6-2-3-8-17(14)19-18/h2-11H,12H2,1H3
InChIKeyJJUNZYHVXKDSPW-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.35
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde

2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde (PubChem CID 1481616) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde
PubChem CID1481616
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde
SMILESCOc1cccc(CSc2nc3ccccc3cc2C=O)c1
InChIInChI=1S/C18H15NO2S/c1-21-16-7-4-5-13(9-16)12-22-18-15(11-20)10-14-6-2-3-8-17(14)19-18/h2-11H,12H2,1H3
InChIKeyJJUNZYHVXKDSPW-UHFFFAOYSA-N
XLogP4.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[(2-methylbenzyl)oxy]-2-(methylsulfanyl)-3-quinolinecarboxylate
CID 16025884
(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 71570810
(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one
CID 71570954
N,N-diethyl-4-ethylsulfanyl-6-phenylmethoxyquinoline-3-carboxamide
CID 145954846
Ethyl 4-ethylsulfanyl-6-phenylmethoxyquinoline-3-carboxylate
CID 145957779
2-[(4-Ethylphenyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 3579683
Methyl 4-[(4-methylphenyl)methoxy]-2-(methylsulfanyl)quinoline-3-carboxylate
CID 16025882
9-Methoxy-6-methylsulfanylindeno[1,2-c]quinolin-11-one
CID 52951177
Ethyl 6-phenylmethoxy-4-propylsulfanylquinoline-3-carboxylate
CID 145950745
Ethyl 6-phenylmethoxy-4-propan-2-ylsulfanylquinoline-3-carboxylate
CID 145957950
2-Phenoxyquinoline-3-carbaldehyde
CID 28951918
Ethanone, 2-((6-methoxy-2-methyl-4-quinolinyl)thio)-1-phenyl-
CID 855479

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde (CID 1481616) is 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde is COc1cccc(CSc2nc3ccccc3cc2C=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The InChIKey is JJUNZYHVXKDSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-21-16-7-4-5-13(9-16)12-22-18-15(11-20)10-14-6-2-3-8-17(14)19-18/h2-11H,12H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde?
2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde has a molecular weight of 309.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]quinoline-3-carbaldehyde is sourced from PubChem (CID 1481616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).