2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone

C15H14N2O2S — CID 82052639

IUPAC2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCc1nc2ccc(C(=O)CSCc3ccco3)cc2[nH]1
InChIInChI=1S/C15H14N2O2S/c1-10-16-13-5-4-11(7-14(13)17-10)15(18)9-20-8-12-3-2-6-19-12/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyJXYJALNKYPRAOT-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.58
Rot. Bonds5

About 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone

2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone (PubChem CID 82052639) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
PubChem CID82052639
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCc1nc2ccc(C(=O)CSCc3ccco3)cc2[nH]1
InChIInChI=1S/C15H14N2O2S/c1-10-16-13-5-4-11(7-14(13)17-10)15(18)9-20-8-12-3-2-6-19-12/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyJXYJALNKYPRAOT-UHFFFAOYSA-N
XLogP3.58
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The IUPAC name of 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone (CID 82052639) is 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone.
What is the SMILES notation for 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The canonical SMILES for 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone is Cc1nc2ccc(C(=O)CSCc3ccco3)cc2[nH]1.
What is the InChIKey of 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The InChIKey is JXYJALNKYPRAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-16-13-5-4-11(7-14(13)17-10)15(18)9-20-8-12-3-2-6-19-12/h2-7H,8-9H2,1H3,(H,16,17).
What are the key properties of 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone?
2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone has a molecular weight of 286.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone is sourced from PubChem (CID 82052639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).