2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

C34H24ClFN6O4S4 — CID 158508393

About 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 158508393) has the molecular formula C34H24ClFN6O4S4 and a molecular weight of 763.32 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
• PubChem CID: 158508393
• Molecular Formula: C34H24ClFN6O4S4
• Molecular Weight: 763.32 g/mol
• Exact Mass: 762.04
• IUPAC Name: 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
• SMILES: O=S(Cc1cc(Oc2ccc(Cl)cc2)ccn1)c1nc2cscc2[nH]1.O=S(Cc1cc(Oc2ccc(F)cc2)ccn1)c1nc2cscc2[nH]1
• InChI: InChI=1S/C17H12ClN3O2S2.C17H12FN3O2S2/c2*18-11-1-3-13(4-2-11)23-14-5-6-19-12(7-14)10-25(22)17-20-15-8-24-9-16(15)21-17/h2*1-9H,10H2,(H,20,21)
• InChIKey: HKSZMNKESSOKJY-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.32
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?

The IUPAC name of 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 158508393) is 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

What is the SMILES notation for 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?

The canonical SMILES for 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1cc(Oc2ccc(Cl)cc2)ccn1)c1nc2cscc2[nH]1.O=S(Cc1cc(Oc2ccc(F)cc2)ccn1)c1nc2cscc2[nH]1.

What is the InChIKey of 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?

The InChIKey is HKSZMNKESSOKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S2.C17H12FN3O2S2/c2*18-11-1-3-13(4-2-11)23-14-5-6-19-12(7-14)10-25(22)17-20-15-8-24-9-16(15)21-17/h2*1-9H,10H2,(H,20,21).

What are the key properties of 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?

2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 763.32 g/mol, XLogP of 9.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole;2-[[4-(4-fluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 158508393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).