ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H32N2O5S2 — CID 163365249

IUPACethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2csc(C(C)N[S@](=O)C(C)(C)C)n2)c2occc2c1
InChIInChI=1S/C28H32N2O5S2/c1-6-33-25(31)15-20-9-7-8-10-24(20)35-16-19-13-21-11-12-34-26(21)22(14-19)23-17-36-27(29-23)18(2)30-37(32)28(3,4)5/h7-14,17-18,30H,6,15-16H2,1-5H3/t18?,37-/m1/s1
InChIKeySAYNDLGPQKFDGT-JWJSHGOXSA-N
MW540.71 g/mol
LogP6.35
Rot. Bonds10

About ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 163365249) has the molecular formula C28H32N2O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID163365249
Molecular FormulaC28H32N2O5S2
Molecular Weight540.71 g/mol
Exact Mass540.18
IUPAC Nameethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2csc(C(C)N[S@](=O)C(C)(C)C)n2)c2occc2c1
InChIInChI=1S/C28H32N2O5S2/c1-6-33-25(31)15-20-9-7-8-10-24(20)35-16-19-13-21-11-12-34-26(21)22(14-19)23-17-36-27(29-23)18(2)30-37(32)28(3,4)5/h7-14,17-18,30H,6,15-16H2,1-5H3/t18?,37-/m1/s1
InChIKeySAYNDLGPQKFDGT-JWJSHGOXSA-N
XLogP6.35
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724849
ethyl 2-[2-[[7-[6-(2-aminoethyl)-2-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560183
ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724985
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-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560118
ethyl 2-[2-[(7-cyclohexa-1,5-dien-1-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 156724795
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
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
ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 175256593
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 163365249) is ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2csc(C(C)N[S@](=O)C(C)(C)C)n2)c2occc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is SAYNDLGPQKFDGT-JWJSHGOXSA-N. The full InChI is InChI=1S/C28H32N2O5S2/c1-6-33-25(31)15-20-9-7-8-10-24(20)35-16-19-13-21-11-12-34-26(21)22(14-19)23-17-36-27(29-23)18(2)30-37(32)28(3,4)5/h7-14,17-18,30H,6,15-16H2,1-5H3/t18?,37-/m1/s1.
What are the key properties of ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 540.71 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 163365249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).