ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C23H23N3O6S2 — CID 137131031

About ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137131031) has the molecular formula C23H23N3O6S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137131031
• Molecular Formula: C23H23N3O6S2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.10
• IUPAC Name: ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C23H23N3O6S2/c1-3-31-23(28)20-21(27)19(33-22(20)25-16-8-5-4-6-9-16)14-17-10-11-18(32-17)15-26(13-7-12-24)34(2,29)30/h4-6,8-11,14,27H,3,7,13,15H2,1-2H3/b19-14-,25-22-
• InChIKey: LMGWPTBDKVSXOK-HZLKLEQGSA-N
• XLogP: 4.15
• TPSA: 133.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137131031) is ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)S/C1=N\c1ccccc1.

What is the InChIKey of ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The InChIKey is LMGWPTBDKVSXOK-HZLKLEQGSA-N. The full InChI is InChI=1S/C23H23N3O6S2/c1-3-31-23(28)20-21(27)19(33-22(20)25-16-8-5-4-6-9-16)14-17-10-11-18(32-17)15-26(13-7-12-24)34(2,29)30/h4-6,8-11,14,27H,3,7,13,15H2,1-2H3/b19-14-,25-22-.

What are the key properties of ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[5-[[2-cyanoethyl(methylsulfonyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137131031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).