4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C23H20F3N3O4S2 — CID 144723780

About 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 144723780) has the molecular formula C23H20F3N3O4S2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• PubChem CID: 144723780
• Molecular Formula: C23H20F3N3O4S2
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.08
• IUPAC Name: 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• SMILES: C=C1OCCO/C1=C(\C)SCc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
• InChI: InChI=1S/C23H20F3N3O4S2/c1-12-19(31-6-5-30-12)13(2)34-11-17-20-21(33-8-7-32-20)22(35-17)14-3-4-27-15(9-14)16-10-18(29-28-16)23(24,25)26/h3-4,9-10H,1,5-8,11H2,2H3,(H,28,29)/b19-13+
• InChIKey: UGOFLWCWEWFDGC-CPNJWEJPSA-N
• XLogP: 6.02
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The IUPAC name of 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 144723780) is 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

What is the SMILES notation for 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The canonical SMILES for 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is C=C1OCCO/C1=C(\C)SCc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2.

What is the InChIKey of 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The InChIKey is UGOFLWCWEWFDGC-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H20F3N3O4S2/c1-12-19(31-6-5-30-12)13(2)34-11-17-20-21(33-8-7-32-20)22(35-17)14-3-4-27-15(9-14)16-10-18(29-28-16)23(24,25)26/h3-4,9-10H,1,5-8,11H2,2H3,(H,28,29)/b19-13+.

What are the key properties of 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 523.56 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 144723780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).