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

C15H11F6N3O3S2 — CID 14402997

IUPAC2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1nccc(OCC(F)(F)F)c1OCC(F)(F)F)c1nc2cscc2[nH]1
InChIInChI=1S/C15H11F6N3O3S2/c16-14(17,18)6-26-11-1-2-22-10(12(11)27-7-15(19,20)21)5-29(25)13-23-8-3-28-4-9(8)24-13/h1-4H,5-7H2,(H,23,24)
InChIKeyAGSZQXDSBDPYMH-UHFFFAOYSA-N
MW459.39 g/mol
LogP4.21
Rot. Bonds7

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

2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14402997) has the molecular formula C15H11F6N3O3S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14402997
Molecular FormulaC15H11F6N3O3S2
Molecular Weight459.39 g/mol
Exact Mass459.01
IUPAC Name2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1nccc(OCC(F)(F)F)c1OCC(F)(F)F)c1nc2cscc2[nH]1
InChIInChI=1S/C15H11F6N3O3S2/c16-14(17,18)6-26-11-1-2-22-10(12(11)27-7-15(19,20)21)5-29(25)13-23-8-3-28-4-9(8)24-13/h1-4H,5-7H2,(H,23,24)
InChIKeyAGSZQXDSBDPYMH-UHFFFAOYSA-N
XLogP4.21
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14402997) is 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1nccc(OCC(F)(F)F)c1OCC(F)(F)F)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is AGSZQXDSBDPYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3O3S2/c16-14(17,18)6-26-11-1-2-22-10(12(11)27-7-15(19,20)21)5-29(25)13-23-8-3-28-4-9(8)24-13/h1-4H,5-7H2,(H,23,24).
What are the key properties of 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 459.39 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14402997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).