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

C13H12FN3O2S2 — CID 14402985

IUPAC2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(F)cnc(CS(=O)c2nc3cscc3[nH]2)c1C
InChIInChI=1S/C13H12FN3O2S2/c1-7-11(15-3-8(14)12(7)19-2)6-21(18)13-16-9-4-20-5-10(9)17-13/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyIFKAPCCTIDJYLY-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.78
Rot. Bonds4

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

2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14402985) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14402985
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(F)cnc(CS(=O)c2nc3cscc3[nH]2)c1C
InChIInChI=1S/C13H12FN3O2S2/c1-7-11(15-3-8(14)12(7)19-2)6-21(18)13-16-9-4-20-5-10(9)17-13/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyIFKAPCCTIDJYLY-UHFFFAOYSA-N
XLogP2.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14402985) is 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is COc1c(F)cnc(CS(=O)c2nc3cscc3[nH]2)c1C.
What is the InChIKey of 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is IFKAPCCTIDJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c1-7-11(15-3-8(14)12(7)19-2)6-21(18)13-16-9-4-20-5-10(9)17-13/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 325.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14402985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).