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

C27H27N3O5S — CID 4707108

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

2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707108) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707108
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC)s2)cc1OC
• InChI: InChI=1S/C27H27N3O5S/c1-4-6-9-14-34-19-13-12-16(15-20(19)33-3)23-22-24(31)17-10-7-8-11-18(17)35-25(22)26(32)30(23)27-29-28-21(5-2)36-27/h7-8,10-13,15,23H,4-6,9,14H2,1-3H3
• InChIKey: HSYOLPNGZSVJBE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707108) is 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC)s2)cc1OC.

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

The InChIKey is HSYOLPNGZSVJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-4-6-9-14-34-19-13-12-16(15-20(19)33-3)23-22-24(31)17-10-7-8-11-18(17)35-25(22)26(32)30(23)27-29-28-21(5-2)36-27/h7-8,10-13,15,23H,4-6,9,14H2,1-3H3.

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

2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 505.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).