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

C14H10F5N3O2S2 — CID 14721628

IUPAC2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1cc(OCC(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1
InChIInChI=1S/C14H10F5N3O2S2/c15-13(16,14(17,18)19)7-24-9-1-2-20-8(3-9)6-26(23)12-21-10-4-25-5-11(10)22-12/h1-5H,6-7H2,(H,21,22)
InChIKeyFFCIBOKXBUJUQN-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.90
Rot. Bonds6

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

2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14721628) has the molecular formula C14H10F5N3O2S2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14721628
Molecular FormulaC14H10F5N3O2S2
Molecular Weight411.38 g/mol
Exact Mass411.01
IUPAC Name2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1cc(OCC(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1
InChIInChI=1S/C14H10F5N3O2S2/c15-13(16,14(17,18)19)7-24-9-1-2-20-8(3-9)6-26(23)12-21-10-4-25-5-11(10)22-12/h1-5H,6-7H2,(H,21,22)
InChIKeyFFCIBOKXBUJUQN-UHFFFAOYSA-N
XLogP3.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dexlansoprazole
CID 9578005
Lansoprazole
CID 3883
Saviprazole
CID 65942
2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14154368
2-[3-Methoxy-4-(2,2,3,3-tetrafluoro-propoxy)-pyridin-2-ylmethanesulfinyl]-3H-thieno[3,4-d]imidazole
CID 14403007
2-[[3-Methoxy-4-(2,2,3,3,3-pentafluoropropyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14403008
2-[[4-(4-Trifluoromethylbenzyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14426000
2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14426024
2-[[3-Methoxy-4-(4-trifluoromethylbenzyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14426025
2-[[3-Methoxy-4-[3,5-bis(trifluoromethyl)benzyloxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14426026
2-[[4-(2,4-difluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14426029
2-[[5-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 15133683

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14721628) is 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1cc(OCC(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is FFCIBOKXBUJUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O2S2/c15-13(16,14(17,18)19)7-24-9-1-2-20-8(3-9)6-26(23)12-21-10-4-25-5-11(10)22-12/h1-5H,6-7H2,(H,21,22).
What are the key properties of 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 411.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14721628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).