ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate

C29H31N3O6S2 — CID 135606867

About ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 135606867) has the molecular formula C29H31N3O6S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 135606867
• Molecular Formula: C29H31N3O6S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.17
• IUPAC Name: ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(/N=C/c2c(O)n(-c3cccc(S(=O)(=O)N(CC)CC)c3)c(=O)c3ccccc23)sc(C)c1C
• InChI: InChI=1S/C29H31N3O6S2/c1-6-31(7-2)40(36,37)21-13-11-12-20(16-21)32-27(33)23-15-10-9-14-22(23)24(28(32)34)17-30-26-25(29(35)38-8-3)18(4)19(5)39-26/h9-17,34H,6-8H2,1-5H3/b30-17+
• InChIKey: WKFGNNAYEMOHBA-OCSSWDANSA-N
• XLogP: 5.33
• TPSA: 118.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.33
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 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate (CID 135606867) is ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(/N=C/c2c(O)n(-c3cccc(S(=O)(=O)N(CC)CC)c3)c(=O)c3ccccc23)sc(C)c1C.

What is the InChIKey of ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is WKFGNNAYEMOHBA-OCSSWDANSA-N. The full InChI is InChI=1S/C29H31N3O6S2/c1-6-31(7-2)40(36,37)21-13-11-12-20(16-21)32-27(33)23-15-10-9-14-22(23)24(28(32)34)17-30-26-25(29(35)38-8-3)18(4)19(5)39-26/h9-17,34H,6-8H2,1-5H3/b30-17+.

What are the key properties of ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 581.72 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 135606867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).