[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C22H14Br2N2O3S — CID 23992650

IUPAC[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc(Br)cc1Br
InChIInChI=1S/C22H14Br2N2O3S/c23-13-7-8-18(16(24)10-13)26-21(27)12-29-22(28)15-11-19(20-6-3-9-30-20)25-17-5-2-1-4-14(15)17/h1-11H,12H2,(H,26,27)
InChIKeyIDPAQBNSZLZZAA-UHFFFAOYSA-N
MW546.24 g/mol
LogP6.28
Rot. Bonds5

About [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 23992650) has the molecular formula C22H14Br2N2O3S and a molecular weight of 546.24 g/mol. Its IUPAC name is [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID23992650
Molecular FormulaC22H14Br2N2O3S
Molecular Weight546.24 g/mol
Exact Mass543.91
IUPAC Name[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc(Br)cc1Br
InChIInChI=1S/C22H14Br2N2O3S/c23-13-7-8-18(16(24)10-13)26-21(27)12-29-22(28)15-11-19(20-6-3-9-30-20)25-17-5-2-1-4-14(15)17/h1-11H,12H2,(H,26,27)
InChIKeyIDPAQBNSZLZZAA-UHFFFAOYSA-N
XLogP6.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.24
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2105198
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2353495
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2129311
[2-(4-carbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2119050
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2569369
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 3978971
[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-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526320
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23940632
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 23992650) is [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc(Br)cc1Br.
What is the InChIKey of [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is IDPAQBNSZLZZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2O3S/c23-13-7-8-18(16(24)10-13)26-21(27)12-29-22(28)15-11-19(20-6-3-9-30-20)25-17-5-2-1-4-14(15)17/h1-11H,12H2,(H,26,27).
What are the key properties of [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 546.24 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 23992650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).