1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H31N3O5S — CID 4707314

About 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707314) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707314
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1OCC
• InChI: InChI=1S/C29H31N3O5S/c1-6-9-12-36-20-11-10-18(15-22(20)35-8-3)25-24-26(33)19-13-16(4)17(5)14-21(19)37-27(24)28(34)32(25)29-31-30-23(7-2)38-29/h10-11,13-15,25H,6-9,12H2,1-5H3
• InChIKey: HWQWFDYOCSGCNW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	6.15
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)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707314) is 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1OCC.

What is the InChIKey of 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is HWQWFDYOCSGCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-6-9-12-36-20-11-10-18(15-22(20)35-8-3)25-24-26(33)19-13-16(4)17(5)14-21(19)37-27(24)28(34)32(25)29-31-30-23(7-2)38-29/h10-11,13-15,25H,6-9,12H2,1-5H3.

What are the key properties of 1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 533.65 g/mol, XLogP of 6.15, 9 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)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).