ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C25H21ClN2O3S — CID 4150303

IUPACethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc(C)c1C
InChIInChI=1S/C25H21ClN2O3S/c1-4-31-25(30)22-14(2)15(3)32-24(22)28-23(29)18-13-21(17-10-5-7-11-19(17)26)27-20-12-8-6-9-16(18)20/h5-13H,4H2,1-3H3,(H,28,29)
InChIKeyYYIIATWZCHTVAO-UHFFFAOYSA-N
MW464.97 g/mol
LogP6.66
Rot. Bonds5

About ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4150303) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4150303
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Nameethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc(C)c1C
InChIInChI=1S/C25H21ClN2O3S/c1-4-31-25(30)22-14(2)15(3)32-24(22)28-23(29)18-13-21(17-10-5-7-11-19(17)26)27-20-12-8-6-9-16(18)20/h5-13H,4H2,1-3H3,(H,28,29)
InChIKeyYYIIATWZCHTVAO-UHFFFAOYSA-N
XLogP6.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4648426
ethyl 5-carbamoyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 5212109
ethyl 2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5158202
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
ethyl 4-ethyl-5-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4148473
2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5176489
ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3165783
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2-methylphenyl)quinoline-4-carboxamide
CID 4296746
diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3544060
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4985663
methyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3468978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4150303) is ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YYIIATWZCHTVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-4-31-25(30)22-14(2)15(3)32-24(22)28-23(29)18-13-21(17-10-5-7-11-19(17)26)27-20-12-8-6-9-16(18)20/h5-13H,4H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 464.97 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4150303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).