1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H27N3O5S — CID 18819275

About 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819275) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819275
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1OC
• InChI: InChI=1S/C28H27N3O5S/c1-6-11-35-20-10-8-17(14-21(20)34-5)24-23-25(32)18-13-16(4)7-9-19(18)36-26(23)27(33)31(24)28-30-29-22(37-28)12-15(2)3/h6-10,13-15,24H,1,11-12H2,2-5H3
• InChIKey: RULSXMOLVZZVEL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819275) is 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1OC.

What is the InChIKey of 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is RULSXMOLVZZVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-6-11-35-20-10-8-17(14-21(20)34-5)24-23-25(32)18-13-16(4)7-9-19(18)36-26(23)27(33)31(24)28-30-29-22(37-28)12-15(2)3/h6-10,13-15,24H,1,11-12H2,2-5H3.

What are the key properties of 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 517.61 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).