7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H20ClN3O4S — CID 4706911

About 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706911) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4706911
• Molecular Formula: C24H20ClN3O4S
• Molecular Weight: 481.96 g/mol
• Exact Mass: 481.09
• IUPAC Name: 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1
• InChI: InChI=1S/C24H20ClN3O4S/c1-2-3-4-11-31-16-8-5-14(6-9-16)20-19-21(29)17-12-15(25)7-10-18(17)32-22(19)23(30)28(20)24-27-26-13-33-24/h5-10,12-13,20H,2-4,11H2,1H3
• InChIKey: FBBVAZDXPPDTJP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.96
LogP ≤ 5	5.62
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 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706911) is 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1.

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

The InChIKey is FBBVAZDXPPDTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-2-3-4-11-31-16-8-5-14(6-9-16)20-19-21(29)17-12-15(25)7-10-18(17)32-22(19)23(30)28(20)24-27-26-13-33-24/h5-10,12-13,20H,2-4,11H2,1H3.

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

7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 481.96 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).