dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C16H15Ca2F2N3O4S+4 — CID 71811241

IUPACdicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)cc1OC.[Ca+2].[Ca+2]
InChIInChI=1S/C16H15F2N3O4S.2Ca/c1-23-13-5-9(19-7-14(13)24-2)8-26(22)16-20-11-4-3-10(25-15(17)18)6-12(11)21-16;;/h3-7,15H,8H2,1-2H3,(H,20,21);;/q;2*+2
InChIKeyHFTFKJFBKWHMNG-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.12
Rot. Bonds7

About dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 71811241) has the molecular formula C16H15Ca2F2N3O4S+4 and a molecular weight of 463.53 g/mol. Its IUPAC name is dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Namedicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID71811241
Molecular FormulaC16H15Ca2F2N3O4S+4
Molecular Weight463.53 g/mol
Exact Mass463.00
IUPAC Namedicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)cc1OC.[Ca+2].[Ca+2]
InChIInChI=1S/C16H15F2N3O4S.2Ca/c1-23-13-5-9(19-7-14(13)24-2)8-26(22)16-20-11-4-3-10(25-15(17)18)6-12(11)21-16;;/h3-7,15H,8H2,1-2H3,(H,20,21);;/q;2*+2
InChIKeyHFTFKJFBKWHMNG-UHFFFAOYSA-N
XLogP2.12
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
lithium 5-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 71811598
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-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 54076152
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206
6-methoxy-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
CID 13018818
CID 118307979
CID 118307979
6-(difluoromethoxy)-2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70353363
6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methyl]-1H-benzimidazole
CID 152712087

Frequently Asked Questions

What is the IUPAC name of dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 71811241) is dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)cc1OC.[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is HFTFKJFBKWHMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4S.2Ca/c1-23-13-5-9(19-7-14(13)24-2)8-26(22)16-20-11-4-3-10(25-15(17)18)6-12(11)21-16;;/h3-7,15H,8H2,1-2H3,(H,20,21);;/q;2*+2.
What are the key properties of dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 463.53 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 71811241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).