ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C31H32N4O5S — CID 137131126

About ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137131126) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137131126
• Molecular Formula: C31H32N4O5S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.21
• IUPAC Name: ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C)S/C1=N\c1ccccc1
• InChI: InChI=1S/C31H32N4O5S/c1-4-40-31(37)28-29(36)27(41-30(28)32-23-11-7-5-8-12-23)18-22-17-20(2)34(21(22)3)24-13-14-25(26(19-24)35(38)39)33-15-9-6-10-16-33/h5,7-8,11-14,17-19,36H,4,6,9-10,15-16H2,1-3H3/b27-18-,32-30-
• InChIKey: CNLRJXUDWBRXFL-TYNNKJBBSA-N
• XLogP: 7.19
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137131126) is ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C)S/C1=N\c1ccccc1.

What is the InChIKey of ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The InChIKey is CNLRJXUDWBRXFL-TYNNKJBBSA-N. The full InChI is InChI=1S/C31H32N4O5S/c1-4-40-31(37)28-29(36)27(41-30(28)32-23-11-7-5-8-12-23)18-22-17-20(2)34(21(22)3)24-13-14-25(26(19-24)35(38)39)33-15-9-6-10-16-33/h5,7-8,11-14,17-19,36H,4,6,9-10,15-16H2,1-3H3/b27-18-,32-30-.

What are the key properties of ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 572.69 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137131126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).