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

C20H16F3N3O3S2 — CID 14426025

IUPAC2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(OCc2ccc(C(F)(F)F)cc2)ccnc1CS(=O)c1nc2cscc2[nH]1
InChIInChI=1S/C20H16F3N3O3S2/c1-28-18-16(11-31(27)19-25-14-9-30-10-15(14)26-19)24-7-6-17(18)29-8-12-2-4-13(5-3-12)20(21,22)23/h2-7,9-10H,8,11H2,1H3,(H,25,26)
InChIKeyCHTSNIHRMSFBHW-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.93
Rot. Bonds7

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

2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14426025) has the molecular formula C20H16F3N3O3S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14426025
Molecular FormulaC20H16F3N3O3S2
Molecular Weight467.49 g/mol
Exact Mass467.06
IUPAC Name2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(OCc2ccc(C(F)(F)F)cc2)ccnc1CS(=O)c1nc2cscc2[nH]1
InChIInChI=1S/C20H16F3N3O3S2/c1-28-18-16(11-31(27)19-25-14-9-30-10-15(14)26-19)24-7-6-17(18)29-8-12-2-4-13(5-3-12)20(21,22)23/h2-7,9-10H,8,11H2,1H3,(H,25,26)
InChIKeyCHTSNIHRMSFBHW-UHFFFAOYSA-N
XLogP4.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole with MolForge

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Related Compounds

Saviprazole
CID 65942
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-[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
2-[[5-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 15133683
4,6-Dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 15133691
2-[(4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14154365
2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14402997

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14426025) is 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is COc1c(OCc2ccc(C(F)(F)F)cc2)ccnc1CS(=O)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is CHTSNIHRMSFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S2/c1-28-18-16(11-31(27)19-25-14-9-30-10-15(14)26-19)24-7-6-17(18)29-8-12-2-4-13(5-3-12)20(21,22)23/h2-7,9-10H,8,11H2,1H3,(H,25,26).
What are the key properties of 2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 467.49 g/mol, XLogP of 4.93, 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-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14426025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).