[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C22H14ClN3O3S2 — CID 41153278

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 41153278) has the molecular formula C22H14ClN3O3S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
• PubChem CID: 41153278
• Molecular Formula: C22H14ClN3O3S2
• Molecular Weight: 467.96 g/mol
• Exact Mass: 467.02
• IUPAC Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
• SMILES: Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)n1
• InChI: InChI=1S/C22H14ClN3O3S2/c1-12-11-30-21(25-12)15(9-24)18(27)10-29-22(28)14-8-17(19-6-7-20(23)31-19)26-16-5-3-2-4-13(14)16/h2-8,11,15H,10H2,1H3/t15-/m0/s1
• InChIKey: NRQUKSFNMIQVBC-HNNXBMFYSA-N
• XLogP: 5.41
• TPSA: 92.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.96
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 41153278) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)n1.

What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The InChIKey is NRQUKSFNMIQVBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S2/c1-12-11-30-21(25-12)15(9-24)18(27)10-29-22(28)14-8-17(19-6-7-20(23)31-19)26-16-5-3-2-4-13(14)16/h2-8,11,15H,10H2,1H3/t15-/m0/s1.

What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 467.96 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 41153278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).