2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate

C22H31NO4S2Si — CID 91397514

IUPAC2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
SMILESC[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3cccc(N)c3)s2)CCCCS1(=O)=O
InChIInChI=1S/C22H31NO4S2Si/c1-30(2,3)14-12-27-21(24)16-22(11-4-5-13-29(22,25)26)20-10-9-19(28-20)17-7-6-8-18(23)15-17/h6-10,15H,4-5,11-14,16,23H2,1-3H3/t22-/m0/s1
InChIKeyDJANKQNLXCZSQY-QFIPXVFZSA-N
MW465.71 g/mol
LogP5.06
Rot. Bonds7

About 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate

2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (PubChem CID 91397514) has the molecular formula C22H31NO4S2Si and a molecular weight of 465.71 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
PubChem CID91397514
Molecular FormulaC22H31NO4S2Si
Molecular Weight465.71 g/mol
Exact Mass465.15
IUPAC Name2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
SMILESC[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3cccc(N)c3)s2)CCCCS1(=O)=O
InChIInChI=1S/C22H31NO4S2Si/c1-30(2,3)14-12-27-21(24)16-22(11-4-5-13-29(22,25)26)20-10-9-19(28-20)17-7-6-8-18(23)15-17/h6-10,15H,4-5,11-14,16,23H2,1-3H3/t22-/m0/s1
InChIKeyDJANKQNLXCZSQY-QFIPXVFZSA-N
XLogP5.06
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate with MolForge

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Related Compounds

Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411
methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate
CID 59764157
[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxo-3-(2-trimethylsilylethyl)thian-2-yl] acetate
CID 69843162
ethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylacetate
CID 69843163
2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-4-trimethylsilylbutanoic acid
CID 69913604
2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylbutanoic acid
CID 69913605
2-(trimethylsilyl)ethyl ((2S)-2-(5-(4-(4-aminophenyl)phenyl)thiophen-2-yl)-1,1-dioxo-3,4,5,6-tetrahydro-2H-thiopyran-2-yl)acetate
CID 86595668
2-(trimethylsilyl)ethyl ((2S)-2-(5-(4-(4-acetamidophenyl)phenyl)thiophen-2-yl)-1,1-dioxo-3,4,5,6-tetrahydro-2H-thiopyran-2-yl)acetate
CID 86595670
2-(trimethylsilyl)ethyl ((2S)-2-(5-(4-(4-methylsulfonylaminophenyl)phenyl)thiophen-2-yl)-1,1-dioxo-3,4,5,6-tetrahydro-2H-thiopyran-2-yl)acetate
CID 86595672
2-(trimethylsilyl)ethyl ((2S)-2-(5-(4-(4-methoxycarbonylaminophenyl)phenyl)thiophen-2-yl)-1,1-dioxo-3,4,5,6-tetrahydro-2H-thiopyran-2-yl)acetate
CID 86595673
2-(trimethylsilyl)ethyl ((2S)-2-(5-(4-(4-dimethylaminophenyl)phenyl)thiophen-2-yl)-1,1-dioxo-3,4,5,6-tetrahydro-2H-thiopyran-2-yl)acetate
CID 86595676

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (CID 91397514) is 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is C[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3cccc(N)c3)s2)CCCCS1(=O)=O.
What is the InChIKey of 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The InChIKey is DJANKQNLXCZSQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31NO4S2Si/c1-30(2,3)14-12-27-21(24)16-22(11-4-5-13-29(22,25)26)20-10-9-19(28-20)17-7-6-8-18(23)15-17/h6-10,15H,4-5,11-14,16,23H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate has a molecular weight of 465.71 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is sourced from PubChem (CID 91397514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).