ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

C30H29ClN4O6S — CID 137126924

About ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137126924) has the molecular formula C30H29ClN4O6S and a molecular weight of 609.10 g/mol. Its IUPAC name is ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137126924
• Molecular Formula: C30H29ClN4O6S
• Molecular Weight: 609.10 g/mol
• Exact Mass: 608.15
• IUPAC Name: ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)S/C1=N\c1ccc(Cl)cc1
• InChI: InChI=1S/C30H29ClN4O6S/c1-4-41-30(37)27-28(36)26(42-29(27)32-22-7-5-21(31)6-8-22)16-20-15-18(2)34(19(20)3)23-9-10-24(25(17-23)35(38)39)33-11-13-40-14-12-33/h5-10,15-17,36H,4,11-14H2,1-3H3/b26-16-,32-29-
• InChIKey: YMCTUCFSVKACDK-SHKHLXLWSA-N
• XLogP: 6.69
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.10
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137126924) is ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)S/C1=N\c1ccc(Cl)cc1.

What is the InChIKey of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is YMCTUCFSVKACDK-SHKHLXLWSA-N. The full InChI is InChI=1S/C30H29ClN4O6S/c1-4-41-30(37)27-28(36)26(42-29(27)32-22-7-5-21(31)6-8-22)16-20-15-18(2)34(19(20)3)23-9-10-24(25(17-23)35(38)39)33-11-13-40-14-12-33/h5-10,15-17,36H,4,11-14H2,1-3H3/b26-16-,32-29-.

What are the key properties of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 609.10 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137126924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).