2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

C15H12F5N3O3S2 — CID 14403008

IUPAC2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(OCC(F)(F)C(F)(F)F)ccnc1CS(=O)c1nc2cscc2[nH]1
InChIInChI=1S/C15H12F5N3O3S2/c1-25-12-10(6-28(24)13-22-8-4-27-5-9(8)23-13)21-3-2-11(12)26-7-14(16,17)15(18,19)20/h2-5H,6-7H2,1H3,(H,22,23)
InChIKeyJUIAFRKWFQYBKB-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.91
Rot. Bonds7

About 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14403008) has the molecular formula C15H12F5N3O3S2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14403008
Molecular FormulaC15H12F5N3O3S2
Molecular Weight441.40 g/mol
Exact Mass441.02
IUPAC Name2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(OCC(F)(F)C(F)(F)F)ccnc1CS(=O)c1nc2cscc2[nH]1
InChIInChI=1S/C15H12F5N3O3S2/c1-25-12-10(6-28(24)13-22-8-4-27-5-9(8)23-13)21-3-2-11(12)26-7-14(16,17)15(18,19)20/h2-5H,6-7H2,1H3,(H,22,23)
InChIKeyJUIAFRKWFQYBKB-UHFFFAOYSA-N
XLogP3.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.91
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-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14403008) is 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is COc1c(OCC(F)(F)C(F)(F)F)ccnc1CS(=O)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is JUIAFRKWFQYBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3O3S2/c1-25-12-10(6-28(24)13-22-8-4-27-5-9(8)23-13)21-3-2-11(12)26-7-14(16,17)15(18,19)20/h2-5H,6-7H2,1H3,(H,22,23).
What are the key properties of 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 441.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14403008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).