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

C28H20ClN3O3S — CID 2359102

IUPACethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C28H20ClN3O3S/c1-2-35-28(34)25-22(17-7-9-19(29)10-8-17)16-36-27(25)32-26(33)21-15-24(18-11-13-30-14-12-18)31-23-6-4-3-5-20(21)23/h3-16H,2H2,1H3,(H,32,33)
InChIKeyXICAEQJSHPYDCB-UHFFFAOYSA-N
MW514.01 g/mol
LogP7.11
Rot. Bonds6

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

ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 2359102) has the molecular formula C28H20ClN3O3S and a molecular weight of 514.01 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID2359102
Molecular FormulaC28H20ClN3O3S
Molecular Weight514.01 g/mol
Exact Mass513.09
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C28H20ClN3O3S/c1-2-35-28(34)25-22(17-7-9-19(29)10-8-17)16-36-27(25)32-26(33)21-15-24(18-11-13-30-14-12-18)31-23-6-4-3-5-20(21)23/h3-16H,2H2,1H3,(H,32,33)
InChIKeyXICAEQJSHPYDCB-UHFFFAOYSA-N
XLogP7.11
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.01
LogP ≤ 57.11
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-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4227698
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-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
ethyl 4-(4-fluorophenyl)-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3705182
ethyl 5-methyl-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 17374077
ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3483390
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-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (CID 2359102) is ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is XICAEQJSHPYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O3S/c1-2-35-28(34)25-22(17-7-9-19(29)10-8-17)16-36-27(25)32-26(33)21-15-24(18-11-13-30-14-12-18)31-23-6-4-3-5-20(21)23/h3-16H,2H2,1H3,(H,32,33).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 514.01 g/mol, XLogP of 7.11, 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-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2359102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).