ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate

C21H30F3NO4SSi — CID 54498077

IUPACethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate
SMILESCCOC(=O)Nc1csc2cc(OCC[C@@H](O[Si](C)(C)C(C)(C)C)C(F)(F)F)ccc12
InChIInChI=1S/C21H30F3NO4SSi/c1-7-27-19(26)25-16-13-30-17-12-14(8-9-15(16)17)28-11-10-18(21(22,23)24)29-31(5,6)20(2,3)4/h8-9,12-13,18H,7,10-11H2,1-6H3,(H,25,26)/t18-/m1/s1
InChIKeyYANKQJGPDOIPGD-GOSISDBHSA-N
MW477.62 g/mol
LogP7.19
Rot. Bonds8

About ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate

ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate (PubChem CID 54498077) has the molecular formula C21H30F3NO4SSi and a molecular weight of 477.62 g/mol. Its IUPAC name is ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate
PubChem CID54498077
Molecular FormulaC21H30F3NO4SSi
Molecular Weight477.62 g/mol
Exact Mass477.16
IUPAC Nameethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate
SMILESCCOC(=O)Nc1csc2cc(OCC[C@@H](O[Si](C)(C)C(C)(C)C)C(F)(F)F)ccc12
InChIInChI=1S/C21H30F3NO4SSi/c1-7-27-19(26)25-16-13-30-17-12-14(8-9-15(16)17)28-11-10-18(21(22,23)24)29-31(5,6)20(2,3)4/h8-9,12-13,18H,7,10-11H2,1-6H3,(H,25,26)/t18-/m1/s1
InChIKeyYANKQJGPDOIPGD-GOSISDBHSA-N
XLogP7.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate?
The IUPAC name of ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate (CID 54498077) is ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate?
The canonical SMILES for ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate is CCOC(=O)Nc1csc2cc(OCC[C@@H](O[Si](C)(C)C(C)(C)C)C(F)(F)F)ccc12.
What is the InChIKey of ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate?
The InChIKey is YANKQJGPDOIPGD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30F3NO4SSi/c1-7-27-19(26)25-16-13-30-17-12-14(8-9-15(16)17)28-11-10-18(21(22,23)24)29-31(5,6)20(2,3)4/h8-9,12-13,18H,7,10-11H2,1-6H3,(H,25,26)/t18-/m1/s1.
What are the key properties of ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate?
ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate has a molecular weight of 477.62 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutoxy]-1-benzothiophen-3-yl]carbamate is sourced from PubChem (CID 54498077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).