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

C29H37NO6S3Si — CID 86595672

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

2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (PubChem CID 86595672) has the molecular formula C29H37NO6S3Si and a molecular weight of 619.90 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
• PubChem CID: 86595672
• Molecular Formula: C29H37NO6S3Si
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.16
• IUPAC Name: 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
• SMILES: C[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3ccc(-c4ccc(NS(C)(=O)=O)cc4)cc3)s2)CCCCS1(=O)=O
• InChI: InChI=1S/C29H37NO6S3Si/c1-38(32,33)30-25-13-11-23(12-14-25)22-7-9-24(10-8-22)26-15-16-27(37-26)29(17-5-6-19-39(29,34)35)21-28(31)36-18-20-40(2,3)4/h7-16,30H,5-6,17-21H2,1-4H3/t29-/m0/s1
• InChIKey: WZDOQYYPROJXPC-LJAQVGFWSA-N
• XLogP: 6.52
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

The IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (CID 86595672) is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)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-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is C[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3ccc(-c4ccc(NS(C)(=O)=O)cc4)cc3)s2)CCCCS1(=O)=O.

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

The InChIKey is WZDOQYYPROJXPC-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37NO6S3Si/c1-38(32,33)30-25-13-11-23(12-14-25)22-7-9-24(10-8-22)26-15-16-27(37-26)29(17-5-6-19-39(29,34)35)21-28(31)36-18-20-40(2,3)4/h7-16,30H,5-6,17-21H2,1-4H3/t29-/m0/s1.

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

2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate has a molecular weight of 619.90 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is sourced from PubChem (CID 86595672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).