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

C20H20N4O5S2 — CID 55995746

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)cn1
InChIInChI=1S/C20H20N4O5S2/c1-23-10-15(9-21-23)19-22-16(12-30-19)20(26)29-11-18(25)14-5-6-17-13(8-14)4-3-7-24(17)31(2,27)28/h5-6,8-10,12H,3-4,7,11H2,1-2H3
InChIKeyWQWBYKNFCFHTIS-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.30
Rot. Bonds6

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

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55995746) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55995746
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)cn1
InChIInChI=1S/C20H20N4O5S2/c1-23-10-15(9-21-23)19-22-16(12-30-19)20(26)29-11-18(25)14-5-6-17-13(8-14)4-3-7-24(17)31(2,27)28/h5-6,8-10,12H,3-4,7,11H2,1-2H3
InChIKeyWQWBYKNFCFHTIS-UHFFFAOYSA-N
XLogP2.30
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994969
ethane;4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole;6-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline;propane
CID 145341938
[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
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] 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-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] 8-fluoroquinoline-3-carboxylate
CID 167881291
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 86912091
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55867877
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994837

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55995746) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is Cn1cc(-c2nc(C(=O)OCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)cn1.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is WQWBYKNFCFHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-23-10-15(9-21-23)19-22-16(12-30-19)20(26)29-11-18(25)14-5-6-17-13(8-14)4-3-7-24(17)31(2,27)28/h5-6,8-10,12H,3-4,7,11H2,1-2H3.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55995746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).