1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C24H23N3O3S — CID 2097816

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 2097816) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
• PubChem CID: 2097816
• Molecular Formula: C24H23N3O3S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.15
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1ccc2nc(SCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)[nH]c2c1
• InChI: InChI=1S/C24H23N3O3S/c1-14-4-6-19-20(8-14)26-24(25-19)31-12-21(28)18-9-15(2)27(16(18)3)11-17-5-7-22-23(10-17)30-13-29-22/h4-10H,11-13H2,1-3H3,(H,25,26)
• InChIKey: GGVAYJXTIRBIIY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 2097816) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is Cc1ccc2nc(SCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)[nH]c2c1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The InChIKey is GGVAYJXTIRBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-14-4-6-19-20(8-14)26-24(25-19)31-12-21(28)18-9-15(2)27(16(18)3)11-17-5-7-22-23(10-17)30-13-29-22/h4-10H,11-13H2,1-3H3,(H,25,26).

What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 433.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2097816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).