[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol

C17H19N3O4S — CID 131667794

IUPAC[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol
SMILES[2H]C([2H])([2H])Oc1c(CO)cnc(CS(=O)c2nc3ccc(OC)cc3[nH]2)c1C
InChIInChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/i3D3
InChIKeyCMZHQFXXAAIBKE-HPRDVNIFSA-N
MW364.44 g/mol
LogP2.08
Rot. Bonds7

About [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol

[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol (PubChem CID 131667794) has the molecular formula C17H19N3O4S and a molecular weight of 364.44 g/mol. Its IUPAC name is [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol
PubChem CID131667794
Molecular FormulaC17H19N3O4S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol
SMILES[2H]C([2H])([2H])Oc1c(CO)cnc(CS(=O)c2nc3ccc(OC)cc3[nH]2)c1C
InChIInChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/i3D3
InChIKeyCMZHQFXXAAIBKE-HPRDVNIFSA-N
XLogP2.08
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[4-methoxy-6-[[(S)-(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl-3-pyridinyl]methanol
CID 40507393
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
methyl 4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridine-3-carboxylate
CID 71751330
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
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
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184

Frequently Asked Questions

What is the IUPAC name of [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol?
The IUPAC name of [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol (CID 131667794) is [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol.
What is the SMILES notation for [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol?
The canonical SMILES for [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol is [2H]C([2H])([2H])Oc1c(CO)cnc(CS(=O)c2nc3ccc(OC)cc3[nH]2)c1C.
What is the InChIKey of [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol?
The InChIKey is CMZHQFXXAAIBKE-HPRDVNIFSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/i3D3.
What are the key properties of [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol?
[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol has a molecular weight of 364.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-4-(trideuteriomethoxy)-3-pyridinyl]methanol is sourced from PubChem (CID 131667794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).