[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate

C29H19N3O3S — CID 16528654

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C29H19N3O3S/c30-17-22-14-15-36-28(22)32-27(33)18-35-29(34)24-16-26(31-25-9-5-4-8-23(24)25)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-16H,18H2,(H,32,33)
InChIKeyHPFXCECSWQXYKB-UHFFFAOYSA-N
MW489.56 g/mol
LogP6.30
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate (PubChem CID 16528654) has the molecular formula C29H19N3O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
PubChem CID16528654
Molecular FormulaC29H19N3O3S
Molecular Weight489.56 g/mol
Exact Mass489.11
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C29H19N3O3S/c30-17-22-14-15-36-28(22)32-27(33)18-35-29(34)24-16-26(31-25-9-5-4-8-23(24)25)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-16H,18H2,(H,32,33)
InChIKeyHPFXCECSWQXYKB-UHFFFAOYSA-N
XLogP6.30
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3915591
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528678
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2626977
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 3978971
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5219769
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528661
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2353532
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 23933241

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate (CID 16528654) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate?
The InChIKey is HPFXCECSWQXYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O3S/c30-17-22-14-15-36-28(22)32-27(33)18-35-29(34)24-16-26(31-25-9-5-4-8-23(24)25)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-16H,18H2,(H,32,33).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate has a molecular weight of 489.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16528654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).