[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate

C23H21NO5S3 — CID 55424839

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate (PubChem CID 55424839) has the molecular formula C23H21NO5S3 and a molecular weight of 487.62 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate
• PubChem CID: 55424839
• Molecular Formula: C23H21NO5S3
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.06
• IUPAC Name: [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2cc3sc4ccccc4c3s2)c(C)n1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H21NO5S3/c1-13-9-17(14(2)24(13)15-7-8-32(27,28)12-15)18(25)11-29-23(26)21-10-20-22(31-21)16-5-3-4-6-19(16)30-20/h3-6,9-10,15H,7-8,11-12H2,1-2H3
• InChIKey: UBPKIVFWRIBNOW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 82.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate?

The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate (CID 55424839) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate.

What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate?

The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cc3sc4ccccc4c3s2)c(C)n1C1CCS(=O)(=O)C1.

What is the InChIKey of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate?

The InChIKey is UBPKIVFWRIBNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S3/c1-13-9-17(14(2)24(13)15-7-8-32(27,28)12-15)18(25)11-29-23(26)21-10-20-22(31-21)16-5-3-4-6-19(16)30-20/h3-6,9-10,15H,7-8,11-12H2,1-2H3.

What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate?

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 55424839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).