2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C18H21N3O3S — CID 5029

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IUPAC2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
InChIKeyYREYEVIYCVEVJK-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.99
Rot. Bonds8

About 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 5029) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID5029
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
InChIKeyYREYEVIYCVEVJK-UHFFFAOYSA-N
XLogP2.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.99
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

C18H21N3NaO3S
CID 131849629
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
CID 67620713
CID 67620713
CID 131708971
CID 131708971
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 15166270
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173335838
2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
CID 86340891
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 5029) is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is YREYEVIYCVEVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 359.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 5029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).