2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C24H28N2O2S2 — CID 139245574

About 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 139245574) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 139245574
• Molecular Formula: C24H28N2O2S2
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.16
• IUPAC Name: 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCC(C)CN1C(=O)C2=C(c3cccs3)N(CC(C)CC)C(=O)C2=C1c1cccs1
• InChI: InChI=1S/C24H28N2O2S2/c1-5-15(3)13-25-21(17-9-7-11-29-17)19-20(23(25)27)22(18-10-8-12-30-18)26(24(19)28)14-16(4)6-2/h7-12,15-16H,5-6,13-14H2,1-4H3
• InChIKey: PITKELWSILKTAR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 139245574) is 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCC(C)CN1C(=O)C2=C(c3cccs3)N(CC(C)CC)C(=O)C2=C1c1cccs1.

What is the InChIKey of 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is PITKELWSILKTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2/c1-5-15(3)13-25-21(17-9-7-11-29-17)19-20(23(25)27)22(18-10-8-12-30-18)26(24(19)28)14-16(4)6-2/h7-12,15-16H,5-6,13-14H2,1-4H3.

What are the key properties of 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 440.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 139245574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).