2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C20H19N3O2S — CID 2080789

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19N3O2S/c1-13-10-16(14(2)23(13)11-15-6-5-9-25-15)19(24)12-26-20-21-17-7-3-4-8-18(17)22-20/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyWQBNHHQFZTZHSJ-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.60
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2080789) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2080789
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19N3O2S/c1-13-10-16(14(2)23(13)11-15-6-5-9-25-15)19(24)12-26-20-21-17-7-3-4-8-18(17)22-20/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyWQBNHHQFZTZHSJ-UHFFFAOYSA-N
XLogP4.60
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2080789) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1Cc1ccco1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is WQBNHHQFZTZHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-10-16(14(2)23(13)11-15-6-5-9-25-15)19(24)12-26-20-21-17-7-3-4-8-18(17)22-20/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 365.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2080789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).