bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate

C32H34F4N6O10S2 — CID 68952729

IUPACbis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
SMILESCOc1ccnc(C[S@](=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.COc1ccnc(C[S@](=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.O.O
InChIInChI=1S/2C16H15F2N3O4S.2H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h2*3-7,15H,8H2,1-2H3,(H,20,21);2*1H2/t2*26-;;/m00../s1
InChIKeyFIMRCFFKOPNTBM-XPSIOGMPSA-N
MW802.78 g/mol
LogP4.12
Rot. Bonds14

About bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate

bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate (PubChem CID 68952729) has the molecular formula C32H34F4N6O10S2 and a molecular weight of 802.78 g/mol. Its IUPAC name is bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate.

Molecular Properties

Compound Namebis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
PubChem CID68952729
Molecular FormulaC32H34F4N6O10S2
Molecular Weight802.78 g/mol
Exact Mass802.17
IUPAC Namebis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
SMILESCOc1ccnc(C[S@](=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.COc1ccnc(C[S@](=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.O.O
InChIInChI=1S/2C16H15F2N3O4S.2H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h2*3-7,15H,8H2,1-2H3,(H,20,21);2*1H2/t2*26-;;/m00../s1
InChIKeyFIMRCFFKOPNTBM-XPSIOGMPSA-N
XLogP4.12
TPSA235.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.78
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87489373
2-[(R)-[4-(dideuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87488432
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
sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 57227839
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
lithium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23673338
potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23687346
[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate
CID 153176364

Frequently Asked Questions

What is the IUPAC name of bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate?
The IUPAC name of bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate (CID 68952729) is bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate.
What is the SMILES notation for bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate?
The canonical SMILES for bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate is COc1ccnc(C[S@](=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.COc1ccnc(C[S@](=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.O.O.
What is the InChIKey of bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate?
The InChIKey is FIMRCFFKOPNTBM-XPSIOGMPSA-N. The full InChI is InChI=1S/2C16H15F2N3O4S.2H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h2*3-7,15H,8H2,1-2H3,(H,20,21);2*1H2/t2*26-;;/m00../s1.
What are the key properties of bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate?
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate has a molecular weight of 802.78 g/mol, XLogP of 4.12, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate is sourced from PubChem (CID 68952729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).