methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate

C37H38N2O7S — CID 126016754

About methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate

methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 126016754) has the molecular formula C37H38N2O7S and a molecular weight of 654.79 g/mol. Its IUPAC name is methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate
• PubChem CID: 126016754
• Molecular Formula: C37H38N2O7S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.24
• IUPAC Name: methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)o1
• InChI: InChI=1S/C37H38N2O7S/c1-25-6-10-29(11-7-25)23-38(47(42,43)33-18-8-26(2)9-19-33)24-32-17-16-31(46-32)22-34-35(37(41)45-5)27(3)39(36(34)40)21-20-28-12-14-30(44-4)15-13-28/h6-19,22H,20-21,23-24H2,1-5H3/b34-22+
• InChIKey: JVKHPOOYDHBAKD-PPOKSSTKSA-N
• XLogP: 6.21
• TPSA: 106.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate (CID 126016754) is methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate?

The canonical SMILES for methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)o1.

What is the InChIKey of methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate?

The InChIKey is JVKHPOOYDHBAKD-PPOKSSTKSA-N. The full InChI is InChI=1S/C37H38N2O7S/c1-25-6-10-29(11-7-25)23-38(47(42,43)33-18-8-26(2)9-19-33)24-32-17-16-31(46-32)22-34-35(37(41)45-5)27(3)39(36(34)40)21-20-28-12-14-30(44-4)15-13-28/h6-19,22H,20-21,23-24H2,1-5H3/b34-22+.

What are the key properties of methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate?

methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 654.79 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-[[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126016754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).