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

C23H23N3O5S2 — CID 29487139

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)n1-c1ccccc1
InChIInChI=1S/C23H23N3O5S2/c1-32-23-24-14-20(26(23)18-8-4-3-5-9-18)22(28)31-15-21(27)17-10-11-19-16(13-17)7-6-12-25(19)33(2,29)30/h3-5,8-11,13-14H,6-7,12,15H2,1-2H3
InChIKeyXSGGVRIDVRSEBJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.35
Rot. Bonds7

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

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 29487139) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID29487139
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)n1-c1ccccc1
InChIInChI=1S/C23H23N3O5S2/c1-32-23-24-14-20(26(23)18-8-4-3-5-9-18)22(28)31-15-21(27)17-10-11-19-16(13-17)7-6-12-25(19)33(2,29)30/h3-5,8-11,13-14H,6-7,12,15H2,1-2H3
InChIKeyXSGGVRIDVRSEBJ-UHFFFAOYSA-N
XLogP3.35
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
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CID 31661676
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 8-fluoroquinoline-3-carboxylate
CID 167881291
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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-phenoxypropanoate
CID 40756316
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CID 55927092
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 29389236
(2-oxo-2-thiophen-2-ylethyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061374
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 47015566
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 29487139) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)n1-c1ccccc1.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is XSGGVRIDVRSEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-32-23-24-14-20(26(23)18-8-4-3-5-9-18)22(28)31-15-21(27)17-10-11-19-16(13-17)7-6-12-25(19)33(2,29)30/h3-5,8-11,13-14H,6-7,12,15H2,1-2H3.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 29487139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).