[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C26H24N2O5S — CID 16543394

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C26H24N2O5S/c1-32-20-13-10-18(11-14-20)12-15-24(29)28-23-9-4-3-8-22(23)26(31)33-17-25(30)27-19-6-5-7-21(16-19)34-2/h3-16H,17H2,1-2H3,(H,27,30)(H,28,29)/b15-12+
InChIKeyPDMRBXWCDDLTRS-NTCAYCPXSA-N
MW476.55 g/mol
LogP4.86
Rot. Bonds9

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 16543394) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID16543394
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C26H24N2O5S/c1-32-20-13-10-18(11-14-20)12-15-24(29)28-23-9-4-3-8-22(23)26(31)33-17-25(30)27-19-6-5-7-21(16-19)34-2/h3-16H,17H2,1-2H3,(H,27,30)(H,28,29)/b15-12+
InChIKeyPDMRBXWCDDLTRS-NTCAYCPXSA-N
XLogP4.86
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740335
2-chloroprop-2-enyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16570152
[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7982534
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 34191949
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 29318922
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653570
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 97424187
[2-(3-methylanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 42981329
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 16543394) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cccc(SC)c2)cc1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is PDMRBXWCDDLTRS-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-32-20-13-10-18(11-14-20)12-15-24(29)28-23-9-4-3-8-22(23)26(31)33-17-25(30)27-19-6-5-7-21(16-19)34-2/h3-16H,17H2,1-2H3,(H,27,30)(H,28,29)/b15-12+.
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 16543394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).