1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

C23H23N3O2S — CID 16504554

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc2nc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)[nH]c2c1
InChIInChI=1S/C23H23N3O2S/c1-15-11-19(16(2)26(15)13-17-7-5-4-6-8-17)22(27)14-29-23-24-20-10-9-18(28-3)12-21(20)25-23/h4-12H,13-14H2,1-3H3,(H,24,25)
InChIKeyZDRJAZDHYKCWNX-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.01
Rot. Bonds7

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 16504554) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID16504554
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc2nc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)[nH]c2c1
InChIInChI=1S/C23H23N3O2S/c1-15-11-19(16(2)26(15)13-17-7-5-4-6-8-17)22(27)14-29-23-24-20-10-9-18(28-3)12-21(20)25-23/h4-12H,13-14H2,1-3H3,(H,24,25)
InChIKeyZDRJAZDHYKCWNX-UHFFFAOYSA-N
XLogP5.01
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 16504554) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is COc1ccc2nc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)[nH]c2c1.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is ZDRJAZDHYKCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15-11-19(16(2)26(15)13-17-7-5-4-6-8-17)22(27)14-29-23-24-20-10-9-18(28-3)12-21(20)25-23/h4-12H,13-14H2,1-3H3,(H,24,25).
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 405.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 16504554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).