5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

C32H39N3O6S2Si — CID 68838996

About 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (PubChem CID 68838996) has the molecular formula C32H39N3O6S2Si and a molecular weight of 653.90 g/mol. Its IUPAC name is 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
• PubChem CID: 68838996
• Molecular Formula: C32H39N3O6S2Si
• Molecular Weight: 653.90 g/mol
• Exact Mass: 653.20
• IUPAC Name: 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
• SMILES: C[Si](C)(C)CCN1C(=O)CN(c2ccc(C=CC3Cc4ccccc4CN3S(C)(=O)=O)cc2OCc2ccccc2)S1(=O)=O
• InChI: InChI=1S/C32H39N3O6S2Si/c1-42(37,38)34-22-28-13-9-8-12-27(28)21-29(34)16-14-25-15-17-30(31(20-25)41-24-26-10-6-5-7-11-26)35-23-32(36)33(43(35,39)40)18-19-44(2,3)4/h5-17,20,29H,18-19,21-24H2,1-4H3
• InChIKey: GFGDHLRNKHXIQC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 104.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.90
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (CID 68838996) is 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is C[Si](C)(C)CCN1C(=O)CN(c2ccc(C=CC3Cc4ccccc4CN3S(C)(=O)=O)cc2OCc2ccccc2)S1(=O)=O.

What is the InChIKey of 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The InChIKey is GFGDHLRNKHXIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6S2Si/c1-42(37,38)34-22-28-13-9-8-12-27(28)21-29(34)16-14-25-15-17-30(31(20-25)41-24-26-10-6-5-7-11-26)35-23-32(36)33(43(35,39)40)18-19-44(2,3)4/h5-17,20,29H,18-19,21-24H2,1-4H3.

What are the key properties of 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one has a molecular weight of 653.90 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 68838996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).