[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C25H17ClN2O6S — CID 3993864

About [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 3993864) has the molecular formula C25H17ClN2O6S and a molecular weight of 508.94 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
• PubChem CID: 3993864
• Molecular Formula: C25H17ClN2O6S
• Molecular Weight: 508.94 g/mol
• Exact Mass: 508.05
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NC(=O)C1COc2ccccc2O1
• InChI: InChI=1S/C25H17ClN2O6S/c26-22-10-9-21(35-22)17-11-15(14-5-1-2-6-16(14)27-17)25(31)33-13-23(29)28-24(30)20-12-32-18-7-3-4-8-19(18)34-20/h1-11,20H,12-13H2,(H,28,29,30)
• InChIKey: NQNUIBXSUGZCFK-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 3993864) is [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NC(=O)C1COc2ccccc2O1.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

The InChIKey is NQNUIBXSUGZCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O6S/c26-22-10-9-21(35-22)17-11-15(14-5-1-2-6-16(14)27-17)25(31)33-13-23(29)28-24(30)20-12-32-18-7-3-4-8-19(18)34-20/h1-11,20H,12-13H2,(H,28,29,30).

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?

[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 508.94 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3993864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).