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

C24H25NO4S — CID 71452914

IUPACethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H25NO4S/c1-3-22(24(27)28-4-2)29-20-12-10-19(11-13-20)25-23(26)16-30-21-14-9-17-7-5-6-8-18(17)15-21/h5-15,22H,3-4,16H2,1-2H3,(H,25,26)
InChIKeyGQCWGGGZWUALRJ-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.29
Rot. Bonds9

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

ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate (PubChem CID 71452914) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate
PubChem CID71452914
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Nameethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H25NO4S/c1-3-22(24(27)28-4-2)29-20-12-10-19(11-13-20)25-23(26)16-30-21-14-9-17-7-5-6-8-18(17)15-21/h5-15,22H,3-4,16H2,1-2H3,(H,25,26)
InChIKeyGQCWGGGZWUALRJ-UHFFFAOYSA-N
XLogP5.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate?
The IUPAC name of ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate (CID 71452914) is ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate?
The canonical SMILES for ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate is CCOC(=O)C(CC)Oc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1.
What is the InChIKey of ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate?
The InChIKey is GQCWGGGZWUALRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-3-22(24(27)28-4-2)29-20-12-10-19(11-13-20)25-23(26)16-30-21-14-9-17-7-5-6-8-18(17)15-21/h5-15,22H,3-4,16H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate?
ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate has a molecular weight of 423.53 g/mol, XLogP of 5.29, 9 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]butanoate is sourced from PubChem (CID 71452914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).