3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one

C19H20N2O3S — CID 166232451

IUPAC3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCOc1cc(C(C)=O)ccc1SCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H20N2O3S/c1-13(22)14-8-9-18(17(12-14)24-2)25-11-5-10-21-16-7-4-3-6-15(16)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23)
InChIKeyGTJXPSSHHQYYOL-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.72
Rot. Bonds7

About 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 166232451) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID166232451
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCOc1cc(C(C)=O)ccc1SCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H20N2O3S/c1-13(22)14-8-9-18(17(12-14)24-2)25-11-5-10-21-16-7-4-3-6-15(16)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23)
InChIKeyGTJXPSSHHQYYOL-UHFFFAOYSA-N
XLogP3.72
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzamide
CID 110419706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 9116573
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271
5-acetyl-3-hexyl-1H-benzimidazol-2-one
CID 101435534
2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid
CID 81222378
3-bromo-4-methoxy-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 110610885
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate
CID 9114936
3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 106678742
2-(2-methoxyphenoxy)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]acetamide
CID 110400765
3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686063
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one (CID 166232451) is 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one is COc1cc(C(C)=O)ccc1SCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is GTJXPSSHHQYYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13(22)14-8-9-18(17(12-14)24-2)25-11-5-10-21-16-7-4-3-6-15(16)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23).
What are the key properties of 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 356.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 166232451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).