ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

C27H19ClN2O3S2 — CID 4227698

IUPACethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C27H19ClN2O3S2/c1-2-33-27(32)24-20(16-9-11-17(28)12-10-16)15-35-26(24)30-25(31)19-14-22(23-8-5-13-34-23)29-21-7-4-3-6-18(19)21/h3-15H,2H2,1H3,(H,30,31)
InChIKeyGLTAKOQKNPEKKL-UHFFFAOYSA-N
MW519.05 g/mol
LogP7.77
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 4227698) has the molecular formula C27H19ClN2O3S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID4227698
Molecular FormulaC27H19ClN2O3S2
Molecular Weight519.05 g/mol
Exact Mass518.05
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C27H19ClN2O3S2/c1-2-33-27(32)24-20(16-9-11-17(28)12-10-16)15-35-26(24)30-25(31)19-14-22(23-8-5-13-34-23)29-21-7-4-3-6-18(19)21/h3-15H,2H2,1H3,(H,30,31)
InChIKeyGLTAKOQKNPEKKL-UHFFFAOYSA-N
XLogP7.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102
methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3576372
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918
ethyl 4-(4-fluorophenyl)-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3705182
ethyl 4-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17253080
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (CID 4227698) is ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is GLTAKOQKNPEKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O3S2/c1-2-33-27(32)24-20(16-9-11-17(28)12-10-16)15-35-26(24)30-25(31)19-14-22(23-8-5-13-34-23)29-21-7-4-3-6-18(19)21/h3-15H,2H2,1H3,(H,30,31).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 519.05 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4227698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).