ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C31H34FN3O6S — CID 150851424

IUPACethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CN[S@@](=O)C(C)(C)C)c2F)c2occc2c1
InChIInChI=1S/C31H34FN3O6S/c1-6-39-28(37)15-21-7-8-23(35-19(2)36)16-27(21)41-18-20-13-22-10-12-40-30(22)25(14-20)24-9-11-33-26(29(24)32)17-34-42(38)31(3,4)5/h7-14,16,34H,6,15,17-18H2,1-5H3,(H,35,36)/t42-/m0/s1
InChIKeyKQCKYEHAJBOUFJ-WBCKFURZSA-N
MW595.69 g/mol
LogP5.83
Rot. Bonds11

About ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 150851424) has the molecular formula C31H34FN3O6S and a molecular weight of 595.69 g/mol. Its IUPAC name is ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID150851424
Molecular FormulaC31H34FN3O6S
Molecular Weight595.69 g/mol
Exact Mass595.22
IUPAC Nameethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CN[S@@](=O)C(C)(C)C)c2F)c2occc2c1
InChIInChI=1S/C31H34FN3O6S/c1-6-39-28(37)15-21-7-8-23(35-19(2)36)16-27(21)41-18-20-13-22-10-12-40-30(22)25(14-20)24-9-11-33-26(29(24)32)17-34-42(38)31(3,4)5/h7-14,16,34H,6,15,17-18H2,1-5H3,(H,35,36)/t42-/m0/s1
InChIKeyKQCKYEHAJBOUFJ-WBCKFURZSA-N
XLogP5.83
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 167606444
ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 170059507
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030
lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 167603099
ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139575975
ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate
CID 175256564
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961
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-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate
CID 146237086
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
CID 139560317
ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate
CID 175256601
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 150851424) is ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CN[S@@](=O)C(C)(C)C)c2F)c2occc2c1.
What is the InChIKey of ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is KQCKYEHAJBOUFJ-WBCKFURZSA-N. The full InChI is InChI=1S/C31H34FN3O6S/c1-6-39-28(37)15-21-7-8-23(35-19(2)36)16-27(21)41-18-20-13-22-10-12-40-30(22)25(14-20)24-9-11-33-26(29(24)32)17-34-42(38)31(3,4)5/h7-14,16,34H,6,15,17-18H2,1-5H3,(H,35,36)/t42-/m0/s1.
What are the key properties of ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 595.69 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 150851424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).