3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

C25H20N4S — CID 145251849

About 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (PubChem CID 145251849) has the molecular formula C25H20N4S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

Molecular Properties

• Compound Name: 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
• PubChem CID: 145251849
• Molecular Formula: C25H20N4S
• Molecular Weight: 408.53 g/mol
• Exact Mass: 408.14
• IUPAC Name: 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
• SMILES: C=C/C=C(/c1cccs1)c1cc(C2=Nc3ccc(-c4cnccc4C)nc32)[nH]c1C
• InChI: InChI=1S/C25H20N4S/c1-4-6-17(23-7-5-12-30-23)18-13-22(27-16(18)3)25-24-21(29-25)9-8-20(28-24)19-14-26-11-10-15(19)2/h4-14,27H,1H2,2-3H3/b17-6+
• InChIKey: FTHHWIHTHYHXQI-UBKPWBPPSA-N
• XLogP: 6.25
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.53
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The IUPAC name of 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (CID 145251849) is 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

What is the SMILES notation for 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The canonical SMILES for 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is C=C/C=C(/c1cccs1)c1cc(C2=Nc3ccc(-c4cnccc4C)nc32)[nH]c1C.

What is the InChIKey of 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The InChIKey is FTHHWIHTHYHXQI-UBKPWBPPSA-N. The full InChI is InChI=1S/C25H20N4S/c1-4-6-17(23-7-5-12-30-23)18-13-22(27-16(18)3)25-24-21(29-25)9-8-20(28-24)19-14-26-11-10-15(19)2/h4-14,27H,1H2,2-3H3/b17-6+.

What are the key properties of 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene has a molecular weight of 408.53 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-3-pyridinyl)-8-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2,7-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is sourced from PubChem (CID 145251849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).