7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H20BrN3O4S — CID 4706972

About 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706972) has the molecular formula C24H20BrN3O4S and a molecular weight of 526.41 g/mol. Its IUPAC name is 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4706972
• Molecular Formula: C24H20BrN3O4S
• Molecular Weight: 526.41 g/mol
• Exact Mass: 525.04
• IUPAC Name: 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)CCOc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nncs2)c1
• InChI: InChI=1S/C24H20BrN3O4S/c1-13(2)8-9-31-16-5-3-4-14(10-16)20-19-21(29)17-11-15(25)6-7-18(17)32-22(19)23(30)28(20)24-27-26-12-33-24/h3-7,10-13,20H,8-9H2,1-2H3
• InChIKey: ADGLDEJKKGDQPR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.41
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706972) is 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)CCOc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nncs2)c1.

What is the InChIKey of 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ADGLDEJKKGDQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O4S/c1-13(2)8-9-31-16-5-3-4-14(10-16)20-19-21(29)17-11-15(25)6-7-18(17)32-22(19)23(30)28(20)24-27-26-12-33-24/h3-7,10-13,20H,8-9H2,1-2H3.

What are the key properties of 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 526.41 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).