[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate

C24H27NO7S — CID 166384864

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate (PubChem CID 166384864) has the molecular formula C24H27NO7S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate
• PubChem CID: 166384864
• Molecular Formula: C24H27NO7S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.15
• IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)C2CC23CCS(=O)(=O)CC3)c(C)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27NO7S/c1-15-9-18(16(2)25(15)12-17-3-4-21-22(10-17)32-14-31-21)20(26)13-30-23(27)19-11-24(19)5-7-33(28,29)8-6-24/h3-4,9-10,19H,5-8,11-14H2,1-2H3
• InChIKey: FRYGDEDCUVKRTC-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate?

The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate (CID 166384864) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate.

What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate?

The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate is Cc1cc(C(=O)COC(=O)C2CC23CCS(=O)(=O)CC3)c(C)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate?

The InChIKey is FRYGDEDCUVKRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7S/c1-15-9-18(16(2)25(15)12-17-3-4-21-22(10-17)32-14-31-21)20(26)13-30-23(27)19-11-24(19)5-7-33(28,29)8-6-24/h3-4,9-10,19H,5-8,11-14H2,1-2H3.

What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate?

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 166384864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).