2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone

C17H16N2O3S — CID 825433

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-15-8-7-11(9-16(15)22-2)14(20)10-23-17-18-12-5-3-4-6-13(12)19-17/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyBCEMQHOYQURRFT-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.56
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 825433) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID825433
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-15-8-7-11(9-16(15)22-2)14(20)10-23-17-18-12-5-3-4-6-13(12)19-17/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyBCEMQHOYQURRFT-UHFFFAOYSA-N
XLogP3.56
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.56
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-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone (CID 825433) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is BCEMQHOYQURRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-15-8-7-11(9-16(15)22-2)14(20)10-23-17-18-12-5-3-4-6-13(12)19-17/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 328.39 g/mol, XLogP of 3.56, 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-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 825433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).