2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole

C17H15F4N3O4S — CID 15163495

IUPAC2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1OC
InChIInChI=1S/C17H15F4N3O4S/c1-26-13-5-6-22-12(14(13)27-2)8-29(25)16-23-10-4-3-9(7-11(10)24-16)28-17(20,21)15(18)19/h3-7,15H,8H2,1-2H3,(H,23,24)
InChIKeyAKVTWJCUGUZDRQ-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.52
Rot. Bonds8

About 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole

2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (PubChem CID 15163495) has the molecular formula C17H15F4N3O4S and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
PubChem CID15163495
Molecular FormulaC17H15F4N3O4S
Molecular Weight433.38 g/mol
Exact Mass433.07
IUPAC Name2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1OC
InChIInChI=1S/C17H15F4N3O4S/c1-26-13-5-6-22-12(14(13)27-2)8-29(25)16-23-10-4-3-9(7-11(10)24-16)28-17(20,21)15(18)19/h3-7,15H,8H2,1-2H3,(H,23,24)
InChIKeyAKVTWJCUGUZDRQ-UHFFFAOYSA-N
XLogP3.52
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (CID 15163495) is 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is COc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1OC.
What is the InChIKey of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The InChIKey is AKVTWJCUGUZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O4S/c1-26-13-5-6-22-12(14(13)27-2)8-29(25)16-23-10-4-3-9(7-11(10)24-16)28-17(20,21)15(18)19/h3-7,15H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole has a molecular weight of 433.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 15163495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).