4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

C16H14F5N3O2S2 — CID 15133691

IUPAC4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCc1sc(C)c2[nH]c(S(=O)Cc3cc(OCC(F)(F)C(F)(F)F)ccn3)nc12
InChIInChI=1S/C16H14F5N3O2S2/c1-8-12-13(9(2)27-8)24-14(23-12)28(25)6-10-5-11(3-4-22-10)26-7-15(17,18)16(19,20)21/h3-5H,6-7H2,1-2H3,(H,23,24)
InChIKeyYLHWTZIMDHCCKB-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.52
Rot. Bonds6

About 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 15133691) has the molecular formula C16H14F5N3O2S2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID15133691
Molecular FormulaC16H14F5N3O2S2
Molecular Weight439.43 g/mol
Exact Mass439.04
IUPAC Name4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCc1sc(C)c2[nH]c(S(=O)Cc3cc(OCC(F)(F)C(F)(F)F)ccn3)nc12
InChIInChI=1S/C16H14F5N3O2S2/c1-8-12-13(9(2)27-8)24-14(23-12)28(25)6-10-5-11(3-4-22-10)26-7-15(17,18)16(19,20)21/h3-5H,6-7H2,1-2H3,(H,23,24)
InChIKeyYLHWTZIMDHCCKB-UHFFFAOYSA-N
XLogP4.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[[4-(2,2,3,3,3-Pentafluoropropyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14721628

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 15133691) is 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is Cc1sc(C)c2[nH]c(S(=O)Cc3cc(OCC(F)(F)C(F)(F)F)ccn3)nc12.
What is the InChIKey of 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is YLHWTZIMDHCCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3O2S2/c1-8-12-13(9(2)27-8)24-14(23-12)28(25)6-10-5-11(3-4-22-10)26-7-15(17,18)16(19,20)21/h3-5H,6-7H2,1-2H3,(H,23,24).
What are the key properties of 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 439.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 15133691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).