2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate

C30H39NO4S2Si — CID 86595676

About 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate

2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (PubChem CID 86595676) has the molecular formula C30H39NO4S2Si and a molecular weight of 569.87 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
• PubChem CID: 86595676
• Molecular Formula: C30H39NO4S2Si
• Molecular Weight: 569.87 g/mol
• Exact Mass: 569.21
• IUPAC Name: 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
• SMILES: CN(C)c1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)OCC[Si](C)(C)C)CCCCS4(=O)=O)s3)cc2)cc1
• InChI: InChI=1S/C30H39NO4S2Si/c1-31(2)26-14-12-24(13-15-26)23-8-10-25(11-9-23)27-16-17-28(36-27)30(18-6-7-20-37(30,33)34)22-29(32)35-19-21-38(3,4)5/h8-17H,6-7,18-22H2,1-5H3/t30-/m0/s1
• InChIKey: TVAQJSVPKMKWJF-PMERELPUSA-N
• XLogP: 7.21
• TPSA: 63.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.87
LogP ≤ 5	7.21
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 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

The IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (CID 86595676) is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is CN(C)c1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)OCC[Si](C)(C)C)CCCCS4(=O)=O)s3)cc2)cc1.

What is the InChIKey of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

The InChIKey is TVAQJSVPKMKWJF-PMERELPUSA-N. The full InChI is InChI=1S/C30H39NO4S2Si/c1-31(2)26-14-12-24(13-15-26)23-8-10-25(11-9-23)27-16-17-28(36-27)30(18-6-7-20-37(30,33)34)22-29(32)35-19-21-38(3,4)5/h8-17H,6-7,18-22H2,1-5H3/t30-/m0/s1.

What are the key properties of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate has a molecular weight of 569.87 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is sourced from PubChem (CID 86595676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).