2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE

C17H20N3O3S — CID 167996260

IUPAC—
SMILESCOc1ccc2nc([S](C)c3ncc(CO)c(OC)c3C)[nH]c2c1
InChIInChI=1S/C17H20N3O3S/c1-10-15(23-3)11(9-21)8-18-16(10)24(4)17-19-13-6-5-12(22-2)7-14(13)20-17/h5-8,21H,9H2,1-4H3,(H,19,20)
InChIKeyPAAPERBXMOONPW-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.09
Rot. Bonds5

About 2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE

2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE (PubChem CID 167996260) has the molecular formula C17H20N3O3S and a molecular weight of 346.43 g/mol.

Molecular Properties

Compound Name2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE
PubChem CID167996260
Molecular FormulaC17H20N3O3S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name—
SMILESCOc1ccc2nc([S](C)c3ncc(CO)c(OC)c3C)[nH]c2c1
InChIInChI=1S/C17H20N3O3S/c1-10-15(23-3)11(9-21)8-18-16(10)24(4)17-19-13-6-5-12(22-2)7-14(13)20-17/h5-8,21H,9H2,1-4H3,(H,19,20)
InChIKeyPAAPERBXMOONPW-UHFFFAOYSA-N
XLogP3.09
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methoxy-6-[[(S)-(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl-3-pyridinyl]methanol
CID 40507393
[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol
CID 131667794
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
methyl 4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridine-3-carboxylate
CID 71751330
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184
2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole
CID 123428255

Frequently Asked Questions

What is the IUPAC name of 2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE?
The IUPAC name of 2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE (CID 167996260) is not available.
What is the SMILES notation for 2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE?
The canonical SMILES for 2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE is COc1ccc2nc([S](C)c3ncc(CO)c(OC)c3C)[nH]c2c1.
What is the InChIKey of 2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE?
The InChIKey is PAAPERBXMOONPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O3S/c1-10-15(23-3)11(9-21)8-18-16(10)24(4)17-19-13-6-5-12(22-2)7-14(13)20-17/h5-8,21H,9H2,1-4H3,(H,19,20).
What are the key properties of 2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE?
2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE has a molecular weight of 346.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2[(4-METHOXY-5-HYDROXYMETHYL-3-METHYLPYRIDIN-2-YL)-METHYLTHIO]-5-METHOXYBENZO[D]IMIDAZOLE is sourced from PubChem (CID 167996260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).