ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate

C23H23NO4S — CID 71452913

IUPACethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H23NO4S/c1-3-27-23(26)16(2)28-20-11-9-19(10-12-20)24-22(25)15-29-21-13-8-17-6-4-5-7-18(17)14-21/h4-14,16H,3,15H2,1-2H3,(H,24,25)
InChIKeyTUXYBYBEENLUNP-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.90
Rot. Bonds8

About ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate

ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate (PubChem CID 71452913) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate
PubChem CID71452913
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Nameethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H23NO4S/c1-3-27-23(26)16(2)28-20-11-9-19(10-12-20)24-22(25)15-29-21-13-8-17-6-4-5-7-18(17)14-21/h4-14,16H,3,15H2,1-2H3,(H,24,25)
InChIKeyTUXYBYBEENLUNP-UHFFFAOYSA-N
XLogP4.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-3-[(4-methylphenyl)thio]propanamide
CID 2194207
N-[4-(benzyloxy)phenyl]-3-(phenylthio)propanamide
CID 2280513
[2-(Cyclopentylamino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
CID 3253630
N-(4-{[4-(benzylsulfonyl)benzyl]oxy}phenyl)acetamide
CID 1300965
N-[4-(benzyloxy)phenyl]-3-[(4-methylphenyl)thio]propanamide
CID 1306561
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2410132
[2-(4-Ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2126213
Ethyl 2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenoxy]propanoate
CID 71449302
Ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate
CID 71452914
Methyl 2-[4-[[[2-(2-naphthalenylamino)-2-oxoethyl]thio]methyl]phenoxy]acetate
CID 1319141
N-(4-ethoxyphenyl)-2-phenyl-2-(phenylsulfanyl)acetamide
CID 3769097
N-(4-methoxyphenyl)-2-naphthalen-2-ylsulfonylacetamide
CID 1266233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate (CID 71452913) is ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1.
What is the InChIKey of ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate?
The InChIKey is TUXYBYBEENLUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-27-23(26)16(2)28-20-11-9-19(10-12-20)24-22(25)15-29-21-13-8-17-6-4-5-7-18(17)14-21/h4-14,16H,3,15H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate?
ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate has a molecular weight of 409.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate is sourced from PubChem (CID 71452913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).