[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

C24H20N2O5S2 — CID 24558577

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (PubChem CID 24558577) has the molecular formula C24H20N2O5S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
• PubChem CID: 24558577
• Molecular Formula: C24H20N2O5S2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.08
• IUPAC Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2csc(-c3ccsc3)n2)c(C)n1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H20N2O5S2/c1-14-9-18(15(2)26(14)17-3-4-21-22(10-17)30-7-6-29-21)20(27)11-31-24(28)19-13-33-23(25-19)16-5-8-32-12-16/h3-5,8-10,12-13H,6-7,11H2,1-2H3
• InChIKey: QXPWFKSUAZYJQI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 79.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?

The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (CID 24558577) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?

The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is Cc1cc(C(=O)COC(=O)c2csc(-c3ccsc3)n2)c(C)n1-c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?

The InChIKey is QXPWFKSUAZYJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S2/c1-14-9-18(15(2)26(14)17-3-4-21-22(10-17)30-7-6-29-21)20(27)11-31-24(28)19-13-33-23(25-19)16-5-8-32-12-16/h3-5,8-10,12-13H,6-7,11H2,1-2H3.

What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24558577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).