ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C26H22ClN3O6S — CID 6165658

About ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 6165658) has the molecular formula C26H22ClN3O6S and a molecular weight of 540.00 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 6165658
• Molecular Formula: C26H22ClN3O6S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.09
• IUPAC Name: ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)scc12
• InChI: InChI=1S/C26H22ClN3O6S/c1-4-36-26(33)23-18-14-37-24(22(18)25(32)30(29-23)17-9-7-16(27)8-10-17)28-21(31)12-6-15-5-11-19(34-2)20(13-15)35-3/h5-14H,4H2,1-3H3,(H,28,31)/b12-6+
• InChIKey: CTUIFZNPXQWCQH-WUXMJOGZSA-N
• XLogP: 4.95
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 6165658) is ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

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

The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)scc12.

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

The InChIKey is CTUIFZNPXQWCQH-WUXMJOGZSA-N. The full InChI is InChI=1S/C26H22ClN3O6S/c1-4-36-26(33)23-18-14-37-24(22(18)25(32)30(29-23)17-9-7-16(27)8-10-17)28-21(31)12-6-15-5-11-19(34-2)20(13-15)35-3/h5-14H,4H2,1-3H3,(H,28,31)/b12-6+.

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

ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 540.00 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 6165658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).