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

C30H37NO6S2Si — CID 86595673

IUPAC2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
SMILESCOC(=O)Nc1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)OCC[Si](C)(C)C)CCCCS4(=O)=O)s3)cc2)cc1
InChIInChI=1S/C30H37NO6S2Si/c1-36-29(33)31-25-13-11-23(12-14-25)22-7-9-24(10-8-22)26-15-16-27(38-26)30(17-5-6-19-39(30,34)35)21-28(32)37-18-20-40(2,3)4/h7-16H,5-6,17-21H2,1-4H3,(H,31,33)/t30-/m0/s1
InChIKeyYDFINXIZVOXWOU-PMERELPUSA-N
MW599.85 g/mol
LogP7.33
Rot. Bonds9

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

2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (PubChem CID 86595673) has the molecular formula C30H37NO6S2Si and a molecular weight of 599.85 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
PubChem CID86595673
Molecular FormulaC30H37NO6S2Si
Molecular Weight599.85 g/mol
Exact Mass599.18
IUPAC Name2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
SMILESCOC(=O)Nc1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)OCC[Si](C)(C)C)CCCCS4(=O)=O)s3)cc2)cc1
InChIInChI=1S/C30H37NO6S2Si/c1-36-29(33)31-25-13-11-23(12-14-25)22-7-9-24(10-8-22)26-15-16-27(38-26)30(17-5-6-19-39(30,34)35)21-28(32)37-18-20-40(2,3)4/h7-16H,5-6,17-21H2,1-4H3,(H,31,33)/t30-/m0/s1
InChIKeyYDFINXIZVOXWOU-PMERELPUSA-N
XLogP7.33
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.85
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[3-[4-[2-(4-methylanilino)-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 44437995
2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 67550537
[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxo-3-(2-trimethylsilylethyl)thian-2-yl] acetate
CID 69837370
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-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]-4-trimethylsilylbutanoic acid
CID 69858200
2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylbutanoic acid
CID 69858202
2-[(2S)-2-[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 69911963
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-acetamidophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 69913353
2-[(2S)-2-[5-[4-[4-(dimethylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 69913479
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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (CID 86595673) is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)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-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is COC(=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-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The InChIKey is YDFINXIZVOXWOU-PMERELPUSA-N. The full InChI is InChI=1S/C30H37NO6S2Si/c1-36-29(33)31-25-13-11-23(12-14-25)22-7-9-24(10-8-22)26-15-16-27(38-26)30(17-5-6-19-39(30,34)35)21-28(32)37-18-20-40(2,3)4/h7-16H,5-6,17-21H2,1-4H3,(H,31,33)/t30-/m0/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate has a molecular weight of 599.85 g/mol, XLogP of 7.33, 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-(methoxycarbonylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is sourced from PubChem (CID 86595673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).