ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C31H25FN2O3S — CID 3621918

IUPACethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(-c2ccc(CC)cc2)nc2ccccc12
InChIInChI=1S/C31H25FN2O3S/c1-3-19-9-11-21(12-10-19)27-17-24(23-7-5-6-8-26(23)33-27)29(35)34-30-28(31(36)37-4-2)25(18-38-30)20-13-15-22(32)16-14-20/h5-18H,3-4H2,1-2H3,(H,34,35)
InChIKeySIKSCINBSPYHAO-UHFFFAOYSA-N
MW524.62 g/mol
LogP7.76
Rot. Bonds7

About ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 3621918) has the molecular formula C31H25FN2O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID3621918
Molecular FormulaC31H25FN2O3S
Molecular Weight524.62 g/mol
Exact Mass524.16
IUPAC Nameethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(-c2ccc(CC)cc2)nc2ccccc12
InChIInChI=1S/C31H25FN2O3S/c1-3-19-9-11-21(12-10-19)27-17-24(23-7-5-6-8-26(23)33-27)29(35)34-30-28(31(36)37-4-2)25(18-38-30)20-13-15-22(32)16-14-20/h5-18H,3-4H2,1-2H3,(H,34,35)
InChIKeySIKSCINBSPYHAO-UHFFFAOYSA-N
XLogP7.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3705182
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102
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
ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4199856
ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4227698
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 3512596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 3621918) is ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(-c2ccc(CC)cc2)nc2ccccc12.
What is the InChIKey of ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is SIKSCINBSPYHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O3S/c1-3-19-9-11-21(12-10-19)27-17-24(23-7-5-6-8-26(23)33-27)29(35)34-30-28(31(36)37-4-2)25(18-38-30)20-13-15-22(32)16-14-20/h5-18H,3-4H2,1-2H3,(H,34,35).
What are the key properties of ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3621918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).