2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine

C36H28N8O2S — CID 141196746

About 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine

2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine (PubChem CID 141196746) has the molecular formula C36H28N8O2S and a molecular weight of 636.74 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine.

Molecular Properties

• Compound Name: 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine
• PubChem CID: 141196746
• Molecular Formula: C36H28N8O2S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.21
• IUPAC Name: 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine
• SMILES: C1=COC(C2(c3cccs3)N(c3ccco3)N(c3ccc[nH]3)N(c3ccn[nH]3)C2(c2cnccn2)c2cccc3ccccc23)C=C1
• InChI: InChI=1S/C36H28N8O2S/c1-2-11-27-26(9-1)10-5-12-28(27)35(29-25-37-20-21-38-29)36(31-14-8-24-47-31,30-13-3-4-22-45-30)43(34-16-7-23-46-34)44(32-15-6-18-39-32)42(35)33-17-19-40-41-33/h1-25,30,39H,(H,40,41)
• InChIKey: HZTVIEULIWZOFD-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 102.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine?

The IUPAC name of 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine (CID 141196746) is 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine.

What is the SMILES notation for 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine?

The canonical SMILES for 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine is C1=COC(C2(c3cccs3)N(c3ccco3)N(c3ccc[nH]3)N(c3ccn[nH]3)C2(c2cnccn2)c2cccc3ccccc23)C=C1.

What is the InChIKey of 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine?

The InChIKey is HZTVIEULIWZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N8O2S/c1-2-11-27-26(9-1)10-5-12-28(27)35(29-25-37-20-21-38-29)36(31-14-8-24-47-31,30-13-3-4-22-45-30)43(34-16-7-23-46-34)44(32-15-6-18-39-32)42(35)33-17-19-40-41-33/h1-25,30,39H,(H,40,41).

What are the key properties of 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine?

2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine has a molecular weight of 636.74 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(furan-2-yl)-4-naphthalen-1-yl-5-(2H-pyran-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-4-yl]pyrazine is sourced from PubChem (CID 141196746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).