[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C25H22N2O3S — CID 2344895

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C25H22N2O3S/c1-16(2)17-8-3-5-10-20(17)27-24(28)15-30-25(29)19-14-22(23-12-7-13-31-23)26-21-11-6-4-9-18(19)21/h3-14,16H,15H2,1-2H3,(H,27,28)
InChIKeyLOKSPEBSFVGVSW-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.88
Rot. Bonds6

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 2344895) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID2344895
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C25H22N2O3S/c1-16(2)17-8-3-5-10-20(17)27-24(28)15-30-25(29)19-14-22(23-12-7-13-31-23)26-21-11-6-4-9-18(19)21/h3-14,16H,15H2,1-2H3,(H,27,28)
InChIKeyLOKSPEBSFVGVSW-UHFFFAOYSA-N
XLogP5.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2129311
dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2353495
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23992650
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526320
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2569369
[2-(4-carbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2119050
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 3978971
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23940632
[2-(4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23964464
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459
[2-(3-methoxypropylamino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 8661698

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 2344895) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate is CC(C)c1ccccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is LOKSPEBSFVGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16(2)17-8-3-5-10-20(17)27-24(28)15-30-25(29)19-14-22(23-12-7-13-31-23)26-21-11-6-4-9-18(19)21/h3-14,16H,15H2,1-2H3,(H,27,28).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 2344895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).