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

C26H25N3O4S — CID 18819212

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

7-methyl-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819212) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 7-methyl-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-methyl-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819212
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: 7-methyl-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(C)cc4c3=O)C(=O)N2c2nnc(CCC)s2)cc1
• InChI: InChI=1S/C26H25N3O4S/c1-4-6-20-27-28-26(34-20)29-22(16-8-10-17(11-9-16)32-13-5-2)21-23(30)18-14-15(3)7-12-19(18)33-24(21)25(29)31/h7-12,14,22H,4-6,13H2,1-3H3
• InChIKey: DOUAQEKVECJISV-UHFFFAOYSA-N
• XLogP: 5.44
• 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	475.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methyl-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-methyl-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819212) is 7-methyl-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-methyl-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-methyl-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(C)cc4c3=O)C(=O)N2c2nnc(CCC)s2)cc1.

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

The InChIKey is DOUAQEKVECJISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-4-6-20-27-28-26(34-20)29-22(16-8-10-17(11-9-16)32-13-5-2)21-23(30)18-14-15(3)7-12-19(18)33-24(21)25(29)31/h7-12,14,22H,4-6,13H2,1-3H3.

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

7-methyl-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 475.57 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-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 18819212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).