ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate

C34H38N2O7S — CID 175256601

IUPACethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C(C)C)cc1OCc1cc(-c2cccc(C=NS(=O)(=O)C(C)(C)C)c2)c2occc2c1
InChIInChI=1S/C34H38N2O7S/c1-7-41-31(37)18-26-11-12-28(36-33(38)22(2)3)19-30(26)43-21-24-16-27-13-14-42-32(27)29(17-24)25-10-8-9-23(15-25)20-35-44(39,40)34(4,5)6/h8-17,19-20,22H,7,18,21H2,1-6H3,(H,36,38)
InChIKeyBCGPOXNACGFYRK-UHFFFAOYSA-N
MW618.75 g/mol
LogP6.93
Rot. Bonds11

About ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate

ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate (PubChem CID 175256601) has the molecular formula C34H38N2O7S and a molecular weight of 618.75 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate
PubChem CID175256601
Molecular FormulaC34H38N2O7S
Molecular Weight618.75 g/mol
Exact Mass618.24
IUPAC Nameethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C(C)C)cc1OCc1cc(-c2cccc(C=NS(=O)(=O)C(C)(C)C)c2)c2occc2c1
InChIInChI=1S/C34H38N2O7S/c1-7-41-31(37)18-26-11-12-28(36-33(38)22(2)3)19-30(26)43-21-24-16-27-13-14-42-32(27)29(17-24)25-10-8-9-23(15-25)20-35-44(39,40)34(4,5)6/h8-17,19-20,22H,7,18,21H2,1-6H3,(H,36,38)
InChIKeyBCGPOXNACGFYRK-UHFFFAOYSA-N
XLogP6.93
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate (CID 175256601) is ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)C(C)C)cc1OCc1cc(-c2cccc(C=NS(=O)(=O)C(C)(C)C)c2)c2occc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate?
The InChIKey is BCGPOXNACGFYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O7S/c1-7-41-31(37)18-26-11-12-28(36-33(38)22(2)3)19-30(26)43-21-24-16-27-13-14-42-32(27)29(17-24)25-10-8-9-23(15-25)20-35-44(39,40)34(4,5)6/h8-17,19-20,22H,7,18,21H2,1-6H3,(H,36,38).
What are the key properties of ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate?
ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate has a molecular weight of 618.75 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate is sourced from PubChem (CID 175256601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).