ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C27H25BrN2O3S — CID 4526125

IUPACethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)sc(C)c1CC
InChIInChI=1S/C27H25BrN2O3S/c1-5-19-16(4)34-26(24(19)27(32)33-6-2)30-25(31)21-14-23(17-9-7-15(3)8-10-17)29-22-12-11-18(28)13-20(21)22/h7-14H,5-6H2,1-4H3,(H,30,31)
InChIKeyGYXRQKYZKYNQPR-UHFFFAOYSA-N
MW537.48 g/mol
LogP7.33
Rot. Bonds6

About ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 4526125) has the molecular formula C27H25BrN2O3S and a molecular weight of 537.48 g/mol. Its IUPAC name is ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID4526125
Molecular FormulaC27H25BrN2O3S
Molecular Weight537.48 g/mol
Exact Mass536.08
IUPAC Nameethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)sc(C)c1CC
InChIInChI=1S/C27H25BrN2O3S/c1-5-19-16(4)34-26(24(19)27(32)33-6-2)30-25(31)21-14-23(17-9-7-15(3)8-10-17)29-22-12-11-18(28)13-20(21)22/h7-14H,5-6H2,1-4H3,(H,30,31)
InChIKeyGYXRQKYZKYNQPR-UHFFFAOYSA-N
XLogP7.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3483390
ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3165783
ethyl 4-ethyl-5-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4148473
ethyl 2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5158202
propan-2-yl 2-[[6-bromo-2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4294246
methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5183448
methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3580852
6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 4649671
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 98105191
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5139557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 4526125) is ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is GYXRQKYZKYNQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3S/c1-5-19-16(4)34-26(24(19)27(32)33-6-2)30-25(31)21-14-23(17-9-7-15(3)8-10-17)29-22-12-11-18(28)13-20(21)22/h7-14H,5-6H2,1-4H3,(H,30,31).
What are the key properties of ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 537.48 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 4526125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).