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

C21H23NO5S — CID 46810302

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1
InChIInChI=1S/C21H23NO5S/c1-3-15-6-8-16(9-7-15)21(24)27-14-20(23)18-10-11-19-17(13-18)5-4-12-22(19)28(2,25)26/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyVSNSMVOJFYZZPL-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.00
Rot. Bonds6

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

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate (PubChem CID 46810302) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
PubChem CID46810302
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1
InChIInChI=1S/C21H23NO5S/c1-3-15-6-8-16(9-7-15)21(24)27-14-20(23)18-10-11-19-17(13-18)5-4-12-22(19)28(2,25)26/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyVSNSMVOJFYZZPL-UHFFFAOYSA-N
XLogP3.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate with MolForge

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Related Compounds

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
(2-oxo-2-thiophen-2-ylethyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061374
[2-(4-ethylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783468
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 29389236
[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] 8-fluoroquinoline-3-carboxylate
CID 167881291
[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] 4,6-dimethyl-1H-indole-2-carboxylate
CID 47015566
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 40756316
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061437
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 24640146

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate (CID 46810302) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate?
The InChIKey is VSNSMVOJFYZZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-15-6-8-16(9-7-15)21(24)27-14-20(23)18-10-11-19-17(13-18)5-4-12-22(19)28(2,25)26/h6-11,13H,3-5,12,14H2,1-2H3.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 401.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate is sourced from PubChem (CID 46810302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).