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

C28H35NO4S2Si — CID 86595668

IUPAC2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
SMILESC[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3ccc(-c4ccc(N)cc4)cc3)s2)CCCCS1(=O)=O
InChIInChI=1S/C28H35NO4S2Si/c1-36(2,3)19-17-33-27(30)20-28(16-4-5-18-35(28,31)32)26-15-14-25(34-26)23-8-6-21(7-9-23)22-10-12-24(29)13-11-22/h6-15H,4-5,16-20,29H2,1-3H3/t28-/m0/s1
InChIKeyURFMPROFUBDGDR-NDEPHWFRSA-N
MW541.81 g/mol
LogP6.73
Rot. Bonds8

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

2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (PubChem CID 86595668) has the molecular formula C28H35NO4S2Si and a molecular weight of 541.81 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
PubChem CID86595668
Molecular FormulaC28H35NO4S2Si
Molecular Weight541.81 g/mol
Exact Mass541.18
IUPAC Name2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
SMILESC[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3ccc(-c4ccc(N)cc4)cc3)s2)CCCCS1(=O)=O
InChIInChI=1S/C28H35NO4S2Si/c1-36(2,3)19-17-33-27(30)20-28(16-4-5-18-35(28,31)32)26-15-14-25(34-26)23-8-6-21(7-9-23)22-10-12-24(29)13-11-22/h6-15H,4-5,16-20,29H2,1-3H3/t28-/m0/s1
InChIKeyURFMPROFUBDGDR-NDEPHWFRSA-N
XLogP6.73
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.81
LogP ≤ 56.73
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'}

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Related Compounds

Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
3-[4-[4-[3-(Propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid
CID 69253794
ethyl 2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylacetate
CID 69837373
ethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylacetate
CID 69843163
2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid;hydrochloride
CID 69911973
2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 69911974
2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 69911996
2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 69913349
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-t-butoxycarbonylaminophenyl)phenyl)thiophen-2-yl)-1,1-dioxo-3,4,5,6-tetrahydro-2H-thiopyran-2-yl)acetate
CID 86595669
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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (CID 86595668) is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is C[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3ccc(-c4ccc(N)cc4)cc3)s2)CCCCS1(=O)=O.
What is the InChIKey of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The InChIKey is URFMPROFUBDGDR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35NO4S2Si/c1-36(2,3)19-17-33-27(30)20-28(16-4-5-18-35(28,31)32)26-15-14-25(34-26)23-8-6-21(7-9-23)22-10-12-24(29)13-11-22/h6-15H,4-5,16-20,29H2,1-3H3/t28-/m0/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
2-trimethylsilylethyl 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate has a molecular weight of 541.81 g/mol, XLogP of 6.73, 8 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-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is sourced from PubChem (CID 86595668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).