[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate

C21H23NO6S — CID 40756316

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CCOc3ccccc3)ccc21
InChIInChI=1S/C21H23NO6S/c1-29(25,26)22-12-5-6-16-14-17(9-10-19(16)22)20(23)15-28-21(24)11-13-27-18-7-3-2-4-8-18/h2-4,7-10,14H,5-6,11-13,15H2,1H3
InChIKeyYPFYKMMSFOYYAU-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.59
Rot. Bonds8

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 40756316) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
PubChem CID40756316
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CCOc3ccccc3)ccc21
InChIInChI=1S/C21H23NO6S/c1-29(25,26)22-12-5-6-16-14-17(9-10-19(16)22)20(23)15-28-21(24)11-13-27-18-7-3-2-4-8-18/h2-4,7-10,14H,5-6,11-13,15H2,1H3
InChIKeyYPFYKMMSFOYYAU-UHFFFAOYSA-N
XLogP2.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 39811645
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449489
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927092
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 31661676
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] oxane-4-carboxylate
CID 55375047
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238543
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 36502951
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 43026303
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29487139

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate (CID 40756316) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate is CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CCOc3ccccc3)ccc21.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is YPFYKMMSFOYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-29(25,26)22-12-5-6-16-14-17(9-10-19(16)22)20(23)15-28-21(24)11-13-27-18-7-3-2-4-8-18/h2-4,7-10,14H,5-6,11-13,15H2,1H3.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 417.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate is sourced from PubChem (CID 40756316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).