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

C25H22FN3O3S — CID 4707337

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

1-(4-tert-butylphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707337) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-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-tert-butylphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707337
• Molecular Formula: C25H22FN3O3S
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.14
• IUPAC Name: 1-(4-tert-butylphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)s1
• InChI: InChI=1S/C25H22FN3O3S/c1-5-18-27-28-24(33-18)29-20(13-6-8-14(9-7-13)25(2,3)4)19-21(30)16-12-15(26)10-11-17(16)32-22(19)23(29)31/h6-12,20H,5H2,1-4H3
• InChIKey: PSWRDYHTXQNYEQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-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-tert-butylphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707337) is 1-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)s1.

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

The InChIKey is PSWRDYHTXQNYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-5-18-27-28-24(33-18)29-20(13-6-8-14(9-7-13)25(2,3)4)19-21(30)16-12-15(26)10-11-17(16)32-22(19)23(29)31/h6-12,20H,5H2,1-4H3.

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

1-(4-tert-butylphenyl)-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 463.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-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 4707337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).