[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C26H25N5O5S — CID 2457821

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 2457821) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

• Compound Name: [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
• PubChem CID: 2457821
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
• SMILES: Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
• InChI: InChI=1S/C26H25N5O5S/c1-15-5-6-16(2)21(9-15)31-26(27-28-29-31)37-13-25(33)34-12-22(32)20-10-17(3)30(18(20)4)19-7-8-23-24(11-19)36-14-35-23/h5-11H,12-14H2,1-4H3
• InChIKey: GHNOBVXZVKGEBX-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 110.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?

The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 2457821) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?

The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1.

What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?

The InChIKey is GHNOBVXZVKGEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-15-5-6-16(2)21(9-15)31-26(27-28-29-31)37-13-25(33)34-12-22(32)20-10-17(3)30(18(20)4)19-7-8-23-24(11-19)36-14-35-23/h5-11H,12-14H2,1-4H3.

What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 519.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 2457821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).