methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate

C23H26N2O9S — CID 126519336

About methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate (PubChem CID 126519336) has the molecular formula C23H26N2O9S and a molecular weight of 506.53 g/mol. Its IUPAC name is methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate
• PubChem CID: 126519336
• Molecular Formula: C23H26N2O9S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate
• SMILES: COC(=O)/C=C/C(=O)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC
• InChI: InChI=1S/C23H26N2O9S/c1-30-16-11-19(31-2)17(20(12-16)32-3)8-9-35(28,29)14-15-10-18(23(34-5)24-13-15)25-21(26)6-7-22(27)33-4/h6-13H,14H2,1-5H3,(H,25,26)/b7-6+,9-8+
• InChIKey: RSYOQZVPBUJPJQ-BLHCBFLLSA-N
• XLogP: 2.37
• TPSA: 139.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.37
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 methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate (CID 126519336) is methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC.

What is the InChIKey of methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate?

The InChIKey is RSYOQZVPBUJPJQ-BLHCBFLLSA-N. The full InChI is InChI=1S/C23H26N2O9S/c1-30-16-11-19(31-2)17(20(12-16)32-3)8-9-35(28,29)14-15-10-18(23(34-5)24-13-15)25-21(26)6-7-22(27)33-4/h6-13H,14H2,1-5H3,(H,25,26)/b7-6+,9-8+.

What are the key properties of methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate?

methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate has a molecular weight of 506.53 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 126519336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).