ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C24H19BrN4O8S — CID 121030780

About ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030780) has the molecular formula C24H19BrN4O8S and a molecular weight of 603.41 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 121030780
• Molecular Formula: C24H19BrN4O8S
• Molecular Weight: 603.41 g/mol
• Exact Mass: 602.01
• IUPAC Name: ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])scc12
• InChI: InChI=1S/C24H19BrN4O8S/c1-4-37-24(32)20-15-11-38-22(19(15)23(31)28(27-20)13-7-5-12(25)6-8-13)26-21(30)14-9-17(35-2)18(36-3)10-16(14)29(33)34/h5-11H,4H2,1-3H3,(H,26,30)
• InChIKey: YDPFFWYSDNJPGS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 151.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.41
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030780) is ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

What is the SMILES notation for ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The canonical SMILES for ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])scc12.

What is the InChIKey of ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is YDPFFWYSDNJPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O8S/c1-4-37-24(32)20-15-11-38-22(19(15)23(31)28(27-20)13-7-5-12(25)6-8-13)26-21(30)14-9-17(35-2)18(36-3)10-16(14)29(33)34/h5-11H,4H2,1-3H3,(H,26,30).

What are the key properties of ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 603.41 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).