2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

C14H12F3N3O2S2 — CID 15133683

IUPAC2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCc1cnc(CS(=O)c2nc3cscc3[nH]2)cc1OCC(F)(F)F
InChIInChI=1S/C14H12F3N3O2S2/c1-8-3-18-9(2-12(8)22-7-14(15,16)17)6-24(21)13-19-10-4-23-5-11(10)20-13/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyNMFMOCWDQKTKKY-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.58
Rot. Bonds5

About 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 15133683) has the molecular formula C14H12F3N3O2S2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID15133683
Molecular FormulaC14H12F3N3O2S2
Molecular Weight375.40 g/mol
Exact Mass375.03
IUPAC Name2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCc1cnc(CS(=O)c2nc3cscc3[nH]2)cc1OCC(F)(F)F
InChIInChI=1S/C14H12F3N3O2S2/c1-8-3-18-9(2-12(8)22-7-14(15,16)17)6-24(21)13-19-10-4-23-5-11(10)20-13/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyNMFMOCWDQKTKKY-UHFFFAOYSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 15133683) is 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is Cc1cnc(CS(=O)c2nc3cscc3[nH]2)cc1OCC(F)(F)F.
What is the InChIKey of 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is NMFMOCWDQKTKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S2/c1-8-3-18-9(2-12(8)22-7-14(15,16)17)6-24(21)13-19-10-4-23-5-11(10)20-13/h2-5H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 375.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 15133683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).