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

C27H26ClN3O4S — CID 18819423

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

7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819423) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819423
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: 7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CCC)s2)c1
• InChI: InChI=1S/C27H26ClN3O4S/c1-3-5-6-13-34-18-10-7-9-16(14-18)23-22-24(32)19-15-17(28)11-12-20(19)35-25(22)26(33)31(23)27-30-29-21(36-27)8-4-2/h7,9-12,14-15,23H,3-6,8,13H2,1-2H3
• InChIKey: QFADDSNPWSULEQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	6.57
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-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819423) is 7-chloro-1-(3-pentoxyphenyl)-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-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CCC)s2)c1.

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

The InChIKey is QFADDSNPWSULEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-3-5-6-13-34-18-10-7-9-16(14-18)23-22-24(32)19-15-17(28)11-12-20(19)35-25(22)26(33)31(23)27-30-29-21(36-27)8-4-2/h7,9-12,14-15,23H,3-6,8,13H2,1-2H3.

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

7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 524.04 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).