5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium

C17H19N3O3S — CID 141001044

IUPAC5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
SMILESCOc1ccc2c(c1)N=C(SCc1ncc(C)c(OC)c1C)[NH+]2[O-]
InChIInChI=1S/C17H19N3O3S/c1-10-8-18-14(11(2)16(10)23-4)9-24-17-19-13-7-12(22-3)5-6-15(13)20(17)21/h5-8,20H,9H2,1-4H3
InChIKeyMSRQILANONRMIY-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.66
Rot. Bonds4

About 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium

5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium (PubChem CID 141001044) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium.

Molecular Properties

Compound Name5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
PubChem CID141001044
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
SMILESCOc1ccc2c(c1)N=C(SCc1ncc(C)c(OC)c1C)[NH+]2[O-]
InChIInChI=1S/C17H19N3O3S/c1-10-8-18-14(11(2)16(10)23-4)9-24-17-19-13-7-12(22-3)5-6-15(13)20(17)21/h5-8,20H,9H2,1-4H3
InChIKeyMSRQILANONRMIY-UHFFFAOYSA-N
XLogP2.66
TPSA71.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium with MolForge

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Related Compounds

5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
CID 57356923
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]quinoline
CID 22394159
[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 66353268
2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 158503352
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1H-pyrrolo[3,2-b]pyridine
CID 171137918
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyldisulfanyl]ethanol
CID 10658970
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxy-3,5-dimethylpyridine
CID 56790290
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 162101256
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 57346352
2,5-dimethoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzamide
CID 49354460
2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxy-3,5-dimethylpyridine
CID 56790276

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium?
The IUPAC name of 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium (CID 141001044) is 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium.
What is the SMILES notation for 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium?
The canonical SMILES for 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium is COc1ccc2c(c1)N=C(SCc1ncc(C)c(OC)c1C)[NH+]2[O-].
What is the InChIKey of 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium?
The InChIKey is MSRQILANONRMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-8-18-14(11(2)16(10)23-4)9-24-17-19-13-7-12(22-3)5-6-15(13)20(17)21/h5-8,20H,9H2,1-4H3.
What are the key properties of 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium?
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium has a molecular weight of 345.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium is sourced from PubChem (CID 141001044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).