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

C25H22FN3O4S — CID 18820728

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

7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820728) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820728
• Molecular Formula: C25H22FN3O4S
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.13
• IUPAC Name: 7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CCC)s2)cc1
• InChI: InChI=1S/C25H22FN3O4S/c1-3-5-19-27-28-25(34-19)29-21(14-6-9-16(10-7-14)32-12-4-2)20-22(30)17-13-15(26)8-11-18(17)33-23(20)24(29)31/h6-11,13,21H,3-5,12H2,1-2H3
• InChIKey: LZUWRIKFSLJHBV-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

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820728) is 7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CCC)s2)cc1.

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

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

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

7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-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 7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).