ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C27H25N3O7S — CID 4188854

About ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4188854) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 4188854
• Molecular Formula: C27H25N3O7S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.14
• IUPAC Name: ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)C=Cc3ccc(OC)c(OC)c3)scc12
• InChI: InChI=1S/C27H25N3O7S/c1-5-37-27(33)24-19-15-38-25(23(19)26(32)30(29-24)17-8-10-18(34-2)11-9-17)28-22(31)13-7-16-6-12-20(35-3)21(14-16)36-4/h6-15H,5H2,1-4H3,(H,28,31)
• InChIKey: GJLSDOFLOIKVFD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 4188854) is ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

What is the SMILES notation for ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The canonical SMILES for ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)C=Cc3ccc(OC)c(OC)c3)scc12.

What is the InChIKey of ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is GJLSDOFLOIKVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-5-37-27(33)24-19-15-38-25(23(19)26(32)30(29-24)17-8-10-18(34-2)11-9-17)28-22(31)13-7-16-6-12-20(35-3)21(14-16)36-4/h6-15H,5H2,1-4H3,(H,28,31).

What are the key properties of ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4188854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).