acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C26H27N3O8S — CID 126477283

About acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126477283) has the molecular formula C26H27N3O8S and a molecular weight of 541.58 g/mol. Its IUPAC name is acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126477283
• Molecular Formula: C26H27N3O8S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.15
• IUPAC Name: acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CC(=O)O.COC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)C1c1ccccc1OC
• InChI: InChI=1S/C24H23N3O6S.C2H4O2/c1-31-15-10-8-14(9-11-15)26-19(28)13-34-23-17(12-25)20(16-6-4-5-7-18(16)32-2)21(22(29)27-23)24(30)33-3;1-2(3)4/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29);1H3,(H,3,4)
• InChIKey: TZOSNUZWTAYCEB-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 164.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126477283) is acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CC(=O)O.COC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)C1c1ccccc1OC.

What is the InChIKey of acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is TZOSNUZWTAYCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S.C2H4O2/c1-31-15-10-8-14(9-11-15)26-19(28)13-34-23-17(12-25)20(16-6-4-5-7-18(16)32-2)21(22(29)27-23)24(30)33-3;1-2(3)4/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29);1H3,(H,3,4).

What are the key properties of acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 541.58 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126477283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).