2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole

C16H15F2N3O4S — CID 87489373

IUPAC2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
SMILES[2H]COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChIInChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/i1D
InChIKeyIQPSEEYGBUAQFF-MICDWDOJSA-N
MW384.38 g/mol
LogP2.88
Rot. Bonds8

About 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole

2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole (PubChem CID 87489373) has the molecular formula C16H15F2N3O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
PubChem CID87489373
Molecular FormulaC16H15F2N3O4S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
SMILES[2H]COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChIInChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/i1D
InChIKeyIQPSEEYGBUAQFF-MICDWDOJSA-N
XLogP2.88
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(R)-[4-(dideuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87488432
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
sodium;6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;hydride;2-methylpropan-1-ol
CID 173041620
magnesium;disodium;bis(6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole)
CID 173170359
2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
CID 54456927
dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 71811241
6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 158198664
6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 57227839
potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23687346
lithium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23673338
sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 135950338

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole?
The IUPAC name of 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole (CID 87489373) is 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole is [2H]COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.
What is the InChIKey of 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole?
The InChIKey is IQPSEEYGBUAQFF-MICDWDOJSA-N. The full InChI is InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/i1D.
What are the key properties of 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole?
2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole has a molecular weight of 384.38 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 87489373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).