ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate

C32H36FNO5S — CID 167669728

IUPACethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CCS(=O)C(C)(C)C)c2)c2oc(F)cc2c1
InChIInChI=1S/C32H36FNO5S/c1-6-21-8-9-24(19-30(35)37-7-2)28(16-21)38-20-22-14-25-18-29(33)39-31(25)27(15-22)23-10-12-34-26(17-23)11-13-40(36)32(3,4)5/h8-10,12,14-18H,6-7,11,13,19-20H2,1-5H3
InChIKeyYUGBINORSXQIIL-UHFFFAOYSA-N
MW565.71 g/mol
LogP6.97
Rot. Bonds11

About ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate

ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate (PubChem CID 167669728) has the molecular formula C32H36FNO5S and a molecular weight of 565.71 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
PubChem CID167669728
Molecular FormulaC32H36FNO5S
Molecular Weight565.71 g/mol
Exact Mass565.23
IUPAC Nameethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CCS(=O)C(C)(C)C)c2)c2oc(F)cc2c1
InChIInChI=1S/C32H36FNO5S/c1-6-21-8-9-24(19-30(35)37-7-2)28(16-21)38-20-22-14-25-18-29(33)39-31(25)27(15-22)23-10-12-34-26(17-23)11-13-40(36)32(3,4)5/h8-10,12,14-18H,6-7,11,13,19-20H2,1-5H3
InChIKeyYUGBINORSXQIIL-UHFFFAOYSA-N
XLogP6.97
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 156569861
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 159988998
ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 159122533
ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 167606444
2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153350445
ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 157473676
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185
ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
CID 157482871
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350266
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 166658054
2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 163937169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate (CID 167669728) is ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate is CCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CCS(=O)C(C)(C)C)c2)c2oc(F)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The InChIKey is YUGBINORSXQIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FNO5S/c1-6-21-8-9-24(19-30(35)37-7-2)28(16-21)38-20-22-14-25-18-29(33)39-31(25)27(15-22)23-10-12-34-26(17-23)11-13-40(36)32(3,4)5/h8-10,12,14-18H,6-7,11,13,19-20H2,1-5H3.
What are the key properties of ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate has a molecular weight of 565.71 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate is sourced from PubChem (CID 167669728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).