1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone

C20H19NO2S — CID 737809

IUPAC1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1cc(C)c2ccccc2n1
InChIInChI=1S/C20H19NO2S/c1-13-10-20(21-18-7-5-4-6-17(13)18)24-12-16-11-15(14(2)22)8-9-19(16)23-3/h4-11H,12H2,1-3H3
InChIKeyNFWXIVAWVISILM-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.05
Rot. Bonds5

About 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 737809) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID737809
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1cc(C)c2ccccc2n1
InChIInChI=1S/C20H19NO2S/c1-13-10-20(21-18-7-5-4-6-17(13)18)24-12-16-11-15(14(2)22)8-9-19(16)23-3/h4-11H,12H2,1-3H3
InChIKeyNFWXIVAWVISILM-UHFFFAOYSA-N
XLogP5.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-(4-methyl(2-quinolylthio))ethan-1-one
CID 1083058
1-(4-Methoxyphenyl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
CID 1442664
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218255
2-[3-(4-methoxyphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200248
1-(1,3-Benzodioxol-5-yl)-2-(2-quinolinylthio)ethanone
CID 976767
Sdccgsbi-0660409.P001
CID 1190196
1-(1,3-Benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 1228660
2-[(3-Methoxybenzyl)sulfanyl]-3-quinolinecarbaldehyde
CID 1481616
(5-Acetyl-2-methoxyphenyl)methyl 2-methylquinoline-4-carboxylate
CID 2120155
Methyl 5-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2404039
1-(2-Benzofuranyl)-2-[(4-methyl-2-quinolinyl)thio]ethanone
CID 2493207
5-[[2-(7-Methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxamide
CID 2531341

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone (CID 737809) is 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1cc(C)c2ccccc2n1.
What is the InChIKey of 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is NFWXIVAWVISILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-13-10-20(21-18-7-5-4-6-17(13)18)24-12-16-11-15(14(2)22)8-9-19(16)23-3/h4-11H,12H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 337.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(4-methylquinolin-2-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 737809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).