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

C24H20FN3O5S — CID 27308568

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

(1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27308568) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is (1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 27308568
• Molecular Formula: C24H20FN3O5S
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.11
• IUPAC Name: (1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(O)c(OCC)c2)s1
• InChI: InChI=1S/C24H20FN3O5S/c1-3-5-18-26-27-24(34-18)28-20(12-6-8-15(29)17(10-12)32-4-2)19-21(30)14-11-13(25)7-9-16(14)33-22(19)23(28)31/h6-11,20,29H,3-5H2,1-2H3/t20-/m1/s1
• InChIKey: LEEBNYSEBFPWDL-HXUWFJFHSA-N
• XLogP: 4.59
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27308568) is (1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(O)c(OCC)c2)s1.

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

The InChIKey is LEEBNYSEBFPWDL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-3-5-18-26-27-24(34-18)28-20(12-6-8-15(29)17(10-12)32-4-2)19-21(30)14-11-13(25)7-9-16(14)33-22(19)23(28)31/h6-11,20,29H,3-5H2,1-2H3/t20-/m1/s1.

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

(1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 481.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27308568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).