tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate

C20H21FN2O2S — CID 141287256

IUPACtert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cnc(F)cc1-c1cccc2ccsc12
InChIInChI=1S/C20H21FN2O2S/c1-12(23-19(24)25-20(2,3)4)16-11-22-17(21)10-15(16)14-7-5-6-13-8-9-26-18(13)14/h5-12H,1-4H3,(H,23,24)/t12-/m1/s1
InChIKeyXWZDZWSBOHKJJF-GFCCVEGCSA-N
MW372.47 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate (PubChem CID 141287256) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate
PubChem CID141287256
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Nametert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cnc(F)cc1-c1cccc2ccsc12
InChIInChI=1S/C20H21FN2O2S/c1-12(23-19(24)25-20(2,3)4)16-11-22-17(21)10-15(16)14-7-5-6-13-8-9-26-18(13)14/h5-12H,1-4H3,(H,23,24)/t12-/m1/s1
InChIKeyXWZDZWSBOHKJJF-GFCCVEGCSA-N
XLogP5.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(1-azidoethyl)-4-(1-benzothiophen-7-yl)-2-fluoropyridine
CID 91094106
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
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tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]carbamate
CID 87146008
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate
CID 171884984
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
CID 174191659
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylic acid
CID 67124246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate (CID 141287256) is tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1cnc(F)cc1-c1cccc2ccsc12.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate?
The InChIKey is XWZDZWSBOHKJJF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-12(23-19(24)25-20(2,3)4)16-11-22-17(21)10-15(16)14-7-5-6-13-8-9-26-18(13)14/h5-12H,1-4H3,(H,23,24)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 141287256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).