1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione

C20H25NO2S2 — CID 71273443

About 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione

1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 71273443) has the molecular formula C20H25NO2S2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 71273443
• Molecular Formula: C20H25NO2S2
• Molecular Weight: 375.56 g/mol
• Exact Mass: 375.13
• IUPAC Name: 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCCCCCN1C(=O)c2c(C)sc(-c3ccc(C)s3)c2C1=O
• InChI: InChI=1S/C20H25NO2S2/c1-4-5-6-7-8-9-12-21-19(22)16-14(3)25-18(17(16)20(21)23)15-11-10-13(2)24-15/h10-11H,4-9,12H2,1-3H3
• InChIKey: CNIPGHNYBMVGOP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.56
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 71273443) is 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)c2c(C)sc(-c3ccc(C)s3)c2C1=O.

What is the InChIKey of 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is CNIPGHNYBMVGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S2/c1-4-5-6-7-8-9-12-21-19(22)16-14(3)25-18(17(16)20(21)23)15-11-10-13(2)24-15/h10-11H,4-9,12H2,1-3H3.

What are the key properties of 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?

1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 375.56 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 71273443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).