[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C23H23NO6S — CID 3395163

IUPAC[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C23H23NO6S/c1-31-12-11-18(24-22(26)15-28-17-8-3-2-4-9-17)23(27)29-14-19(25)21-13-16-7-5-6-10-20(16)30-21/h2-10,13,18H,11-12,14-15H2,1H3,(H,24,26)
InChIKeyWUXBJPDZXJCXOM-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.48
Rot. Bonds11

About [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 3395163) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID3395163
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C23H23NO6S/c1-31-12-11-18(24-22(26)15-28-17-8-3-2-4-9-17)23(27)29-14-19(25)21-13-16-7-5-6-10-20(16)30-21/h2-10,13,18H,11-12,14-15H2,1H3,(H,24,26)
InChIKeyWUXBJPDZXJCXOM-UHFFFAOYSA-N
XLogP3.48
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 3395163) is [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1cc2ccccc2o1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is WUXBJPDZXJCXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-31-12-11-18(24-22(26)15-28-17-8-3-2-4-9-17)23(27)29-14-19(25)21-13-16-7-5-6-10-20(16)30-21/h2-10,13,18H,11-12,14-15H2,1H3,(H,24,26).
What are the key properties of [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 441.51 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 3395163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).