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

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

2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (PubChem CID 86595669) has the molecular formula C33H43NO6S2Si and a molecular weight of 641.93 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.

Molecular Properties

Compound Name	2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
PubChem CID	86595669
Molecular Formula	C33H43NO6S2Si
Molecular Weight	641.93 g/mol
Exact Mass	641.23
IUPAC Name	2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
SMILES	CC(C)(C)OC(=O)Nc1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)OCC[Si](C)(C)C)CCCCS4(=O)=O)s3)cc2)cc1
InChI	InChI=1S/C33H43NO6S2Si/c1-32(2,3)40-31(36)34-27-15-13-25(14-16-27)24-9-11-26(12-10-24)28-17-18-29(41-28)33(19-7-8-21-42(33,37)38)23-30(35)39-20-22-43(4,5)6/h9-18H,7-8,19-23H2,1-6H3,(H,34,36)/t33-/m0/s1
InChIKey	DFLWDNZNHPXZEO-XIFFEERXSA-N
XLogP	8.49
TPSA	98.77 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.93
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

The IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (CID 86595669) is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is CC(C)(C)OC(=O)Nc1ccc(-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-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?

The InChIKey is DFLWDNZNHPXZEO-XIFFEERXSA-N. The full InChI is InChI=1S/C33H43NO6S2Si/c1-32(2,3)40-31(36)34-27-15-13-25(14-16-27)24-9-11-26(12-10-24)28-17-18-29(41-28)33(19-7-8-21-42(33,37)38)23-30(35)39-20-22-43(4,5)6/h9-18H,7-8,19-23H2,1-6H3,(H,34,36)/t33-/m0/s1.

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

2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate has a molecular weight of 641.93 g/mol, XLogP of 8.49, 9 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-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is sourced from PubChem (CID 86595669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).