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

C27H27N3O4S — CID 3577704

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

1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3577704) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 3577704
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: 1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1
• InChI: InChI=1S/C27H27N3O4S/c1-4-5-8-14-33-18-11-9-10-17(15-18)22-21-23(31)19-12-6-7-13-20(19)34-24(21)26(32)30(22)27-29-28-25(35-27)16(2)3/h6-7,9-13,15-16,22H,4-5,8,14H2,1-3H3
• InChIKey: HUCDOEOIDYNQHM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	6.09
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 1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3577704) is 1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1.

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

The InChIKey is HUCDOEOIDYNQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-4-5-8-14-33-18-11-9-10-17(15-18)22-21-23(31)19-12-6-7-13-20(19)34-24(21)26(32)30(22)27-29-28-25(35-27)16(2)3/h6-7,9-13,15-16,22H,4-5,8,14H2,1-3H3.

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

1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 489.60 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3577704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).