1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H22FN3O4S — CID 4707345

About 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707345) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707345
• Molecular Formula: C25H22FN3O4S
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.13
• IUPAC Name: 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1
• InChI: InChI=1S/C25H22FN3O4S/c1-3-5-12-32-16-9-6-14(7-10-16)21-20-22(30)17-13-15(26)8-11-18(17)33-23(20)24(31)29(21)25-28-27-19(4-2)34-25/h6-11,13,21H,3-5,12H2,1-2H3
• InChIKey: RSCARCBYEOBBKI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707345) is 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1.

What is the InChIKey of 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is RSCARCBYEOBBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-3-5-12-32-16-9-6-14(7-10-16)21-20-22(30)17-13-15(26)8-11-18(17)33-23(20)24(31)29(21)25-28-27-19(4-2)34-25/h6-11,13,21H,3-5,12H2,1-2H3.

What are the key properties of 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 479.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).