2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole

C15H10F7N3OS2 — CID 14721623

IUPAC2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole
SMILESFC(F)(F)C(F)(F)C(F)(F)COc1ccnc(CSc2nc3cscc3[nH]2)c1
InChIInChI=1S/C15H10F7N3OS2/c16-13(17,14(18,19)15(20,21)22)7-26-9-1-2-23-8(3-9)4-28-12-24-10-5-27-6-11(10)25-12/h1-3,5-6H,4,7H2,(H,24,25)
InChIKeyGSMGHNQNMSRSHK-UHFFFAOYSA-N
MW445.39 g/mol
LogP5.52
Rot. Bonds7

About 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole

2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14721623) has the molecular formula C15H10F7N3OS2 and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole
PubChem CID14721623
Molecular FormulaC15H10F7N3OS2
Molecular Weight445.39 g/mol
Exact Mass445.02
IUPAC Name2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole
SMILESFC(F)(F)C(F)(F)C(F)(F)COc1ccnc(CSc2nc3cscc3[nH]2)c1
InChIInChI=1S/C15H10F7N3OS2/c16-13(17,14(18,19)15(20,21)22)7-26-9-1-2-23-8(3-9)4-28-12-24-10-5-27-6-11(10)25-12/h1-3,5-6H,4,7H2,(H,24,25)
InChIKeyGSMGHNQNMSRSHK-UHFFFAOYSA-N
XLogP5.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole (CID 14721623) is 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole is FC(F)(F)C(F)(F)C(F)(F)COc1ccnc(CSc2nc3cscc3[nH]2)c1.
What is the InChIKey of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is GSMGHNQNMSRSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F7N3OS2/c16-13(17,14(18,19)15(20,21)22)7-26-9-1-2-23-8(3-9)4-28-12-24-10-5-27-6-11(10)25-12/h1-3,5-6H,4,7H2,(H,24,25).
What are the key properties of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole?
2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 445.39 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14721623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).