3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide

C28H26N4O4S2 — CID 4588676

About 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide

3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 4588676) has the molecular formula C28H26N4O4S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
• PubChem CID: 4588676
• Molecular Formula: C28H26N4O4S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.14
• IUPAC Name: 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(C=Nc3sc4c(c3C#N)CCC4)c3ccccc3c2=O)c1
• InChI: InChI=1S/C28H26N4O4S2/c1-3-31(4-2)38(35,36)19-10-7-9-18(15-19)32-27(33)22-12-6-5-11-20(22)24(28(32)34)17-30-26-23(16-29)21-13-8-14-25(21)37-26/h5-7,9-12,15,17,34H,3-4,8,13-14H2,1-2H3
• InChIKey: MMJSHXHAVQQVBN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide?

The IUPAC name of 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide (CID 4588676) is 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide.

What is the SMILES notation for 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide?

The canonical SMILES for 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(C=Nc3sc4c(c3C#N)CCC4)c3ccccc3c2=O)c1.

What is the InChIKey of 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide?

The InChIKey is MMJSHXHAVQQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S2/c1-3-31(4-2)38(35,36)19-10-7-9-18(15-19)32-27(33)22-12-6-5-11-20(22)24(28(32)34)17-30-26-23(16-29)21-13-8-14-25(21)37-26/h5-7,9-12,15,17,34H,3-4,8,13-14H2,1-2H3.

What are the key properties of 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide?

3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 546.67 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 4588676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).