ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate

C23H17ClN2O3S — CID 15989012

IUPACethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIInChI=1S/C23H17ClN2O3S/c1-2-29-23(28)14-6-5-7-15(12-14)25-22(27)17-13-19(20-10-11-21(24)30-20)26-18-9-4-3-8-16(17)18/h3-13H,2H2,1H3,(H,25,27)
InChIKeyVPMACHNUSJWIQT-UHFFFAOYSA-N
MW436.92 g/mol
LogP6.05
Rot. Bonds5

About ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate

ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate (PubChem CID 15989012) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
PubChem CID15989012
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Nameethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIInChI=1S/C23H17ClN2O3S/c1-2-29-23(28)14-6-5-7-15(12-14)25-22(27)17-13-19(20-10-11-21(24)30-20)26-18-9-4-3-8-16(17)18/h3-13H,2H2,1H3,(H,25,27)
InChIKeyVPMACHNUSJWIQT-UHFFFAOYSA-N
XLogP6.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Chlorothiophen-2-yl)quinoline-4-carboxylic acid
CID 625773
Methyl 2-thien-2-ylquinoline-4-carboxylate
CID 3577080
Ethyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009130
Methyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009439
3-[[[2-(3-Methylphenyl)-4-quinolinyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 1220098
Methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 2168192
2-Oxo-2-(2-thienyl)ethyl 2-methyl-4-quinolinecarboxylate
CID 795666
Methyl 3-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1008732
Ethyl 4-cyano-3-methyl-5-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1222047
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2091344
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2122837
Methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate
CID 2412068

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate (CID 15989012) is ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1.
What is the InChIKey of ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate?
The InChIKey is VPMACHNUSJWIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c1-2-29-23(28)14-6-5-7-15(12-14)25-22(27)17-13-19(20-10-11-21(24)30-20)26-18-9-4-3-8-16(17)18/h3-13H,2H2,1H3,(H,25,27).
What are the key properties of ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate?
ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate has a molecular weight of 436.92 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 15989012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).