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

C24H20ClN3O5S — CID 4706910

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

1-(4-butoxy-3-methoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706910) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-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-methoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4706910
• Molecular Formula: C24H20ClN3O5S
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.08
• IUPAC Name: 1-(4-butoxy-3-methoxyphenyl)-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)cc1OC
• InChI: InChI=1S/C24H20ClN3O5S/c1-3-4-9-32-17-7-5-13(10-18(17)31-2)20-19-21(29)15-11-14(25)6-8-16(15)33-22(19)23(30)28(20)24-27-26-12-34-24/h5-8,10-12,20H,3-4,9H2,1-2H3
• InChIKey: LHIGNEHJWDHJKU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	5.24
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-methoxyphenyl)-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-methoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706910) is 1-(4-butoxy-3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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)cc1OC.

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

The InChIKey is LHIGNEHJWDHJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-3-4-9-32-17-7-5-13(10-18(17)31-2)20-19-21(29)15-11-14(25)6-8-16(15)33-22(19)23(30)28(20)24-27-26-12-34-24/h5-8,10-12,20H,3-4,9H2,1-2H3.

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

1-(4-butoxy-3-methoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 497.96 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-methoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).