(2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate

C18H15NO3S — CID 8825062

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate
SMILESCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1cccs1
InChIInChI=1S/C18H15NO3S/c1-11-13-6-3-4-7-14(13)19-12(2)17(11)18(21)22-10-15(20)16-8-5-9-23-16/h3-9H,10H2,1-2H3
InChIKeyKZIIMNUCGGDDRH-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.95
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate (PubChem CID 8825062) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate
PubChem CID8825062
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate
SMILESCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1cccs1
InChIInChI=1S/C18H15NO3S/c1-11-13-6-3-4-7-14(13)19-12(2)17(11)18(21)22-10-15(20)16-8-5-9-23-16/h3-9H,10H2,1-2H3
InChIKeyKZIIMNUCGGDDRH-UHFFFAOYSA-N
XLogP3.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 1280572
[2-(2,5-difluorophenyl)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825189
(2-oxo-2-thiophen-2-ylethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667731
(2-oxo-2-thiophen-2-ylethyl) 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2575744
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825008
(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2568832
(2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23728220
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825051
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825162
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18100278
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825087
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825442

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate (CID 8825062) is (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate is Cc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate?
The InChIKey is KZIIMNUCGGDDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11-13-6-3-4-7-14(13)19-12(2)17(11)18(21)22-10-15(20)16-8-5-9-23-16/h3-9H,10H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 8825062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).