[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate

C17H14F2N4O5S — CID 153176364

IUPAC[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3n2OC#N)c1OC
InChIInChI=1S/C17H14F2N4O5S/c1-25-14-5-6-21-12(15(14)26-2)8-29(24)17-22-11-7-10(28-16(18)19)3-4-13(11)23(17)27-9-20/h3-7,16H,8H2,1-2H3
InChIKeyWFGMAJSMLYKYLB-UHFFFAOYSA-N
MW424.39 g/mol
LogP2.27
Rot. Bonds8

About [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate

[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate (PubChem CID 153176364) has the molecular formula C17H14F2N4O5S and a molecular weight of 424.39 g/mol. Its IUPAC name is [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate.

Molecular Properties

Compound Name[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate
PubChem CID153176364
Molecular FormulaC17H14F2N4O5S
Molecular Weight424.39 g/mol
Exact Mass424.07
IUPAC Name[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3n2OC#N)c1OC
InChIInChI=1S/C17H14F2N4O5S/c1-25-14-5-6-21-12(15(14)26-2)8-29(24)17-22-11-7-10(28-16(18)19)3-4-13(11)23(17)27-9-20/h3-7,16H,8H2,1-2H3
InChIKeyWFGMAJSMLYKYLB-UHFFFAOYSA-N
XLogP2.27
TPSA108.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
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
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid
CID 20786500
5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole
CID 57356924
5-chloro-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-methylbenzimidazole
CID 70361530
5-(difluoromethoxy)-1-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazole
CID 141316488
sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide
CID 71772146
2-[(R)-[4-(dideuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87488432
2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87489373
sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone
CID 71736324

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate?
The IUPAC name of [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate (CID 153176364) is [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate.
What is the SMILES notation for [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate?
The canonical SMILES for [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate is COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3n2OC#N)c1OC.
What is the InChIKey of [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate?
The InChIKey is WFGMAJSMLYKYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O5S/c1-25-14-5-6-21-12(15(14)26-2)8-29(24)17-22-11-7-10(28-16(18)19)3-4-13(11)23(17)27-9-20/h3-7,16H,8H2,1-2H3.
What are the key properties of [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate?
[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate has a molecular weight of 424.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate is sourced from PubChem (CID 153176364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).