2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone

C17H15N3O4S — CID 4527616

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C17H15N3O4S/c1-2-24-13-6-7-14-15(9-13)19-17(18-14)25-10-16(21)11-4-3-5-12(8-11)20(22)23/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyWVBLTFYHQOLWEK-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.84
Rot. Bonds7

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 4527616) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID4527616
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C17H15N3O4S/c1-2-24-13-6-7-14-15(9-13)19-17(18-14)25-10-16(21)11-4-3-5-12(8-11)20(22)23/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyWVBLTFYHQOLWEK-UHFFFAOYSA-N
XLogP3.84
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2120359
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 40689035
2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 17325057
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106746902
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 616694
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (CID 4527616) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is CCOc1ccc2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is WVBLTFYHQOLWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-24-13-6-7-14-15(9-13)19-17(18-14)25-10-16(21)11-4-3-5-12(8-11)20(22)23/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 357.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 4527616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).