2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

C21H15F6N3O3S2 — CID 14426026

IUPAC2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccnc1CS(=O)c1nc2cscc2[nH]1
InChIInChI=1S/C21H15F6N3O3S2/c1-32-18-16(10-35(31)19-29-14-8-34-9-15(14)30-19)28-3-2-17(18)33-7-11-4-12(20(22,23)24)6-13(5-11)21(25,26)27/h2-6,8-9H,7,10H2,1H3,(H,29,30)
InChIKeyBCSCZPFFPZCZII-UHFFFAOYSA-N
MW535.49 g/mol
LogP5.95
Rot. Bonds7

About 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14426026) has the molecular formula C21H15F6N3O3S2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14426026
Molecular FormulaC21H15F6N3O3S2
Molecular Weight535.49 g/mol
Exact Mass535.05
IUPAC Name2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccnc1CS(=O)c1nc2cscc2[nH]1
InChIInChI=1S/C21H15F6N3O3S2/c1-32-18-16(10-35(31)19-29-14-8-34-9-15(14)30-19)28-3-2-17(18)33-7-11-4-12(20(22,23)24)6-13(5-11)21(25,26)27/h2-6,8-9H,7,10H2,1H3,(H,29,30)
InChIKeyBCSCZPFFPZCZII-UHFFFAOYSA-N
XLogP5.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole with MolForge

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Launch Full Analysis

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-(4-trifluoromethylbenzyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14426025
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-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14426026) is 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is COc1c(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccnc1CS(=O)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is BCSCZPFFPZCZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O3S2/c1-32-18-16(10-35(31)19-29-14-8-34-9-15(14)30-19)28-3-2-17(18)33-7-11-4-12(20(22,23)24)6-13(5-11)21(25,26)27/h2-6,8-9H,7,10H2,1H3,(H,29,30).
What are the key properties of 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 535.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14426026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).