6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol

C37H37N3O5S — CID 24858207

IUPAC6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol
SMILESCOc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O2.C17H19N3O3S/c21-19(16-10-4-1-5-11-16)20(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h1-15,19,21-22H;5-8H,9H2,1-4H3,(H,19,20)/t19-;24-/m00/s1
InChIKeyAJBQEONKUJNFCP-BTGLRRERSA-N
MW635.79 g/mol
LogP6.56
Rot. Bonds9

About 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol

6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol (PubChem CID 24858207) has the molecular formula C37H37N3O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol.

Molecular Properties

Compound Name6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol
PubChem CID24858207
Molecular FormulaC37H37N3O5S
Molecular Weight635.79 g/mol
Exact Mass635.25
IUPAC Name6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol
SMILESCOc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O2.C17H19N3O3S/c21-19(16-10-4-1-5-11-16)20(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h1-15,19,21-22H;5-8H,9H2,1-4H3,(H,19,20)/t19-;24-/m00/s1
InChIKeyAJBQEONKUJNFCP-BTGLRRERSA-N
XLogP6.56
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
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
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
CID 134349273
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate
CID 134349148
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573
[4-methoxy-6-[[(S)-(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl-3-pyridinyl]methanol
CID 40507393

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol?
The IUPAC name of 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol (CID 24858207) is 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol.
What is the SMILES notation for 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol?
The canonical SMILES for 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol is COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol?
The InChIKey is AJBQEONKUJNFCP-BTGLRRERSA-N. The full InChI is InChI=1S/C20H18O2.C17H19N3O3S/c21-19(16-10-4-1-5-11-16)20(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h1-15,19,21-22H;5-8H,9H2,1-4H3,(H,19,20)/t19-;24-/m00/s1.
What are the key properties of 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol?
6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol has a molecular weight of 635.79 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;(2S)-1,1,2-triphenylethane-1,2-diol is sourced from PubChem (CID 24858207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).