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

C23H17BrN2O3S — CID 22427756

IUPACethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)cc1
InChIInChI=1S/C23H17BrN2O3S/c1-2-29-23(28)14-7-9-15(10-8-14)25-22(27)17-13-19(20-11-12-21(24)30-20)26-18-6-4-3-5-16(17)18/h3-13H,2H2,1H3,(H,25,27)
InChIKeyUVFDRQLYNMMUJZ-UHFFFAOYSA-N
MW481.37 g/mol
LogP6.15
Rot. Bonds5

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

ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate (PubChem CID 22427756) has the molecular formula C23H17BrN2O3S and a molecular weight of 481.37 g/mol. Its IUPAC name is ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
PubChem CID22427756
Molecular FormulaC23H17BrN2O3S
Molecular Weight481.37 g/mol
Exact Mass480.01
IUPAC Nameethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)cc1
InChIInChI=1S/C23H17BrN2O3S/c1-2-29-23(28)14-7-9-15(10-8-14)25-22(27)17-13-19(20-11-12-21(24)30-20)26-18-6-4-3-5-16(17)18/h3-13H,2H2,1H3,(H,25,27)
InChIKeyUVFDRQLYNMMUJZ-UHFFFAOYSA-N
XLogP6.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
CID 4580773
2-(5-bromothiophen-2-yl)-N-(3-methoxyphenyl)quinoline-4-carboxamide
CID 15997152
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1009474
methyl 4-[(2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 2220860
2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate
CID 2336394
ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate
CID 1297375
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500
2-(5-chlorothiophen-2-yl)-N-(3-methylphenyl)quinoline-4-carboxamide
CID 1219796
N-(4-anilinophenyl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
CID 4155187
2-(diethylamino)ethyl 4-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 2371457
2-(5-bromothiophen-2-yl)-N-[3-(dimethylamino)propyl]quinoline-4-carboxamide
CID 15991683
2-(5-methylthiophen-2-yl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 4137703

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate (CID 22427756) is ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate?
The InChIKey is UVFDRQLYNMMUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3S/c1-2-29-23(28)14-7-9-15(10-8-14)25-22(27)17-13-19(20-11-12-21(24)30-20)26-18-6-4-3-5-16(17)18/h3-13H,2H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate?
ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate has a molecular weight of 481.37 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 22427756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).