[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C26H22ClN3O5S — CID 5211733

About [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 5211733) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
• PubChem CID: 5211733
• Molecular Formula: C26H22ClN3O5S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.10
• IUPAC Name: [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
• SMILES: CC(OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C26H22ClN3O5S/c1-16(24(31)29-10-12-30(13-11-29)25(32)21-7-4-14-34-21)35-26(33)18-15-20(22-8-9-23(27)36-22)28-19-6-3-2-5-17(18)19/h2-9,14-16H,10-13H2,1H3
• InChIKey: VSXKVHPFGJELBV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The IUPAC name of [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 5211733) is [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

What is the SMILES notation for [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The canonical SMILES for [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is CC(OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)N1CCN(C(=O)c2ccco2)CC1.

What is the InChIKey of [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The InChIKey is VSXKVHPFGJELBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c1-16(24(31)29-10-12-30(13-11-29)25(32)21-7-4-14-34-21)35-26(33)18-15-20(22-8-9-23(27)36-22)28-19-6-3-2-5-17(18)19/h2-9,14-16H,10-13H2,1H3.

What are the key properties of [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 524.00 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 5211733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).