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

C32H35FN2O6S — CID 146237086

IUPACethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(N)=O)cc1OCc1cc(-c2cccc(C(CF)N[S@](=O)C(C)(C)C)c2)c2occc2c1
InChIInChI=1S/C32H35FN2O6S/c1-5-39-29(36)17-23-9-10-25(31(34)37)16-28(23)41-19-20-13-24-11-12-40-30(24)26(14-20)21-7-6-8-22(15-21)27(18-33)35-42(38)32(2,3)4/h6-16,27,35H,5,17-19H2,1-4H3,(H2,34,37)/t27?,42-/m1/s1
InChIKeyYGINZKRJZQGZHA-LNQKIKATSA-N
MW594.71 g/mol
LogP5.95
Rot. Bonds12

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

ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate (PubChem CID 146237086) has the molecular formula C32H35FN2O6S and a molecular weight of 594.71 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate
PubChem CID146237086
Molecular FormulaC32H35FN2O6S
Molecular Weight594.71 g/mol
Exact Mass594.22
IUPAC Nameethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(N)=O)cc1OCc1cc(-c2cccc(C(CF)N[S@](=O)C(C)(C)C)c2)c2occc2c1
InChIInChI=1S/C32H35FN2O6S/c1-5-39-29(36)17-23-9-10-25(31(34)37)16-28(23)41-19-20-13-24-11-12-40-30(24)26(14-20)21-7-6-8-22(15-21)27(18-33)35-42(38)32(2,3)4/h6-16,27,35H,5,17-19H2,1-4H3,(H2,34,37)/t27?,42-/m1/s1
InChIKeyYGINZKRJZQGZHA-LNQKIKATSA-N
XLogP5.95
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 156724650
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
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-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 163365249
methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724643
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-(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-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
CID 176877310
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate (CID 146237086) is ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate is CCOC(=O)Cc1ccc(C(N)=O)cc1OCc1cc(-c2cccc(C(CF)N[S@](=O)C(C)(C)C)c2)c2occc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate?
The InChIKey is YGINZKRJZQGZHA-LNQKIKATSA-N. The full InChI is InChI=1S/C32H35FN2O6S/c1-5-39-29(36)17-23-9-10-25(31(34)37)16-28(23)41-19-20-13-24-11-12-40-30(24)26(14-20)21-7-6-8-22(15-21)27(18-33)35-42(38)32(2,3)4/h6-16,27,35H,5,17-19H2,1-4H3,(H2,34,37)/t27?,42-/m1/s1.
What are the key properties of ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate?
ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate has a molecular weight of 594.71 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate is sourced from PubChem (CID 146237086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).