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

C24H20BrN3O3S — CID 18819736

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

1-(3-bromophenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819736) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is 1-(3-bromophenyl)-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-bromophenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819736
• Molecular Formula: C24H20BrN3O3S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.04
• IUPAC Name: 1-(3-bromophenyl)-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(Br)c2)s1
• InChI: InChI=1S/C24H20BrN3O3S/c1-4-6-18-26-27-24(32-18)28-20(14-7-5-8-15(25)11-14)19-21(29)16-9-12(2)13(3)10-17(16)31-22(19)23(28)30/h5,7-11,20H,4,6H2,1-3H3
• InChIKey: CMGOJWOWOVUKDI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-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-bromophenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819736) is 1-(3-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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(Br)c2)s1.

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

The InChIKey is CMGOJWOWOVUKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-4-6-18-26-27-24(32-18)28-20(14-7-5-8-15(25)11-14)19-21(29)16-9-12(2)13(3)10-17(16)31-22(19)23(28)30/h5,7-11,20H,4,6H2,1-3H3.

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

1-(3-bromophenyl)-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 510.41 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-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 18819736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).