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

C24H21N3O4S — CID 4240108

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

1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4240108) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4240108
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: 1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1
• InChI: InChI=1S/C24H21N3O4S/c1-4-18-25-26-24(32-18)27-20(14-7-6-8-15(12-14)30-5-2)19-21(28)16-11-13(3)9-10-17(16)31-22(19)23(27)29/h6-12,20H,4-5H2,1-3H3
• InChIKey: PNBQEQWHOSILCL-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4240108) is 1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

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

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

The InChIKey is PNBQEQWHOSILCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-4-18-25-26-24(32-18)27-20(14-7-6-8-15(12-14)30-5-2)19-21(28)16-11-13(3)9-10-17(16)31-22(19)23(27)29/h6-12,20H,4-5H2,1-3H3.

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

1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 447.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4240108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).