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

C25H22ClN3O5S — CID 4706922

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

1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706922) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4706922
• Molecular Formula: C25H22ClN3O5S
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.10
• IUPAC Name: 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1OCC
• InChI: InChI=1S/C25H22ClN3O5S/c1-3-5-10-33-18-8-6-14(11-19(18)32-4-2)21-20-22(30)16-12-15(26)7-9-17(16)34-23(20)24(31)29(21)25-28-27-13-35-25/h6-9,11-13,21H,3-5,10H2,1-2H3
• InChIKey: UETWILUZYZSVKH-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	5.63
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 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706922) is 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1OCC.

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

The InChIKey is UETWILUZYZSVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-3-5-10-33-18-8-6-14(11-19(18)32-4-2)21-20-22(30)16-12-15(26)7-9-17(16)34-23(20)24(31)29(21)25-28-27-13-35-25/h6-9,11-13,21H,3-5,10H2,1-2H3.

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

1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 511.99 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).