[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C23H21NO4S — CID 7740335

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)Nc3cccc(SC)c3)ccc2c1
InChIInChI=1S/C23H21NO4S/c1-27-20-10-9-17-12-16(6-8-18(17)13-20)7-11-23(26)28-15-22(25)24-19-4-3-5-21(14-19)29-2/h3-14H,15H2,1-2H3,(H,24,25)/b11-7+
InChIKeyIYXFKOCYNWNUHJ-YRNVUSSQSA-N
MW407.49 g/mol
LogP4.77
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 7740335) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID7740335
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)Nc3cccc(SC)c3)ccc2c1
InChIInChI=1S/C23H21NO4S/c1-27-20-10-9-17-12-16(6-8-18(17)13-20)7-11-23(26)28-15-22(25)24-19-4-3-5-21(14-19)29-2/h3-14H,15H2,1-2H3,(H,24,25)/b11-7+
InChIKeyIYXFKOCYNWNUHJ-YRNVUSSQSA-N
XLogP4.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823175
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549886
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16543394
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845993
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 7740335) is [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)OCC(=O)Nc3cccc(SC)c3)ccc2c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is IYXFKOCYNWNUHJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-27-20-10-9-17-12-16(6-8-18(17)13-20)7-11-23(26)28-15-22(25)24-19-4-3-5-21(14-19)29-2/h3-14H,15H2,1-2H3,(H,24,25)/b11-7+.
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 407.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 7740335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).