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

C27H25N3O4S — CID 18819263

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

7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819263) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819263
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1
• InChI: InChI=1S/C27H25N3O4S/c1-5-11-33-18-8-6-7-17(14-18)23-22-24(31)19-13-16(4)9-10-20(19)34-25(22)26(32)30(23)27-29-28-21(35-27)12-15(2)3/h5-10,13-15,23H,1,11-12H2,2-4H3
• InChIKey: SLEDFJARBRCVMU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819263) is 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1.

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

The InChIKey is SLEDFJARBRCVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-5-11-33-18-8-6-7-17(14-18)23-22-24(31)19-13-16(4)9-10-20(19)34-25(22)26(32)30(23)27-29-28-21(35-27)12-15(2)3/h5-10,13-15,23H,1,11-12H2,2-4H3.

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

7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 487.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).