[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C21H12Cl3N3O3S — CID 2373942

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C21H12Cl3N3O3S/c22-11-7-14(23)20(25-9-11)27-19(28)10-30-21(29)13-8-16(17-5-6-18(24)31-17)26-15-4-2-1-3-12(13)15/h1-9H,10H2,(H,25,27,28)
InChIKeyJELZKXPUZDMFCS-UHFFFAOYSA-N
MW492.77 g/mol
LogP6.11
Rot. Bonds5

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 2373942) has the molecular formula C21H12Cl3N3O3S and a molecular weight of 492.77 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
PubChem CID2373942
Molecular FormulaC21H12Cl3N3O3S
Molecular Weight492.77 g/mol
Exact Mass490.97
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C21H12Cl3N3O3S/c22-11-7-14(23)20(25-9-11)27-19(28)10-30-21(29)13-8-16(17-5-6-18(24)31-17)26-15-4-2-1-3-12(13)15/h1-9H,10H2,(H,25,27,28)
InChIKeyJELZKXPUZDMFCS-UHFFFAOYSA-N
XLogP6.11
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 2373942) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The InChIKey is JELZKXPUZDMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3N3O3S/c22-11-7-14(23)20(25-9-11)27-19(28)10-30-21(29)13-8-16(17-5-6-18(24)31-17)26-15-4-2-1-3-12(13)15/h1-9H,10H2,(H,25,27,28).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 492.77 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2373942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).