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

C26H25N3O4S — CID 18819766

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

1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819766) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819766
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: 1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCc1nnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(OCC)c2)s1
• InChI: InChI=1S/C26H25N3O4S/c1-5-8-20-27-28-26(34-20)29-22(16-9-7-10-17(13-16)32-6-2)21-23(30)18-11-14(3)15(4)12-19(18)33-24(21)25(29)31/h7,9-13,22H,5-6,8H2,1-4H3
• InChIKey: QOQIVDLLAWRBHA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819766) is 1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCc1nnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(OCC)c2)s1.

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

The InChIKey is QOQIVDLLAWRBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-5-8-20-27-28-26(34-20)29-22(16-9-7-10-17(13-16)32-6-2)21-23(30)18-11-14(3)15(4)12-19(18)33-24(21)25(29)31/h7,9-13,22H,5-6,8H2,1-4H3.

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

1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 475.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).