5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde

C19H18N2O3S — CID 20546793

IUPAC5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde
SMILESCc1cc2[nH]c(C=O)nc2cc1C(=O)CCCS(=O)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-13-10-16-17(21-19(12-22)20-16)11-15(13)18(23)8-5-9-25(24)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,20,21)
InChIKeyBSZOCBHLYWHQJE-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.45
Rot. Bonds7

About 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde

5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde (PubChem CID 20546793) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde
PubChem CID20546793
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde
SMILESCc1cc2[nH]c(C=O)nc2cc1C(=O)CCCS(=O)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-13-10-16-17(21-19(12-22)20-16)11-15(13)18(23)8-5-9-25(24)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,20,21)
InChIKeyBSZOCBHLYWHQJE-UHFFFAOYSA-N
XLogP3.45
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid
CID 20528479
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
2-formyl-3H-benzimidazole-5-carbonyl chloride
CID 130881700
1-[5-(benzenesulfinyl)pentyl]-2,7-dimethylimidazo[4,5-c]pyridine
CID 141082510
4-naphthalen-2-ylsulfinylbutanoic acid
CID 61302772
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-(3-chlorophenyl)sulfinyl-1-phenylbutan-1-one
CID 64635675
[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid
CID 21318008
(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid
CID 54031247
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
octadecylsulfinylbenzene
CID 10937741
1H-benzimidazole-2-carbaldehyde;ethane;molecular hydrogen
CID 143522303

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde?
The IUPAC name of 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde (CID 20546793) is 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde.
What is the SMILES notation for 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde?
The canonical SMILES for 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde is Cc1cc2[nH]c(C=O)nc2cc1C(=O)CCCS(=O)c1ccccc1.
What is the InChIKey of 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde?
The InChIKey is BSZOCBHLYWHQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-10-16-17(21-19(12-22)20-16)11-15(13)18(23)8-5-9-25(24)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,20,21).
What are the key properties of 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde?
5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde has a molecular weight of 354.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfinyl)butanoyl]-6-methyl-1H-benzimidazole-2-carbaldehyde is sourced from PubChem (CID 20546793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).