[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C20H21NO3S — CID 7953278

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C20H21NO3S/c1-14-5-4-6-18(15(14)2)21-19(22)13-24-20(23)12-9-16-7-10-17(25-3)11-8-16/h4-12H,13H2,1-3H3,(H,21,22)/b12-9+
InChIKeyQPQDZJPCXGHQII-FMIVXFBMSA-N
MW355.46 g/mol
LogP4.22
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953278) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953278
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C20H21NO3S/c1-14-5-4-6-18(15(14)2)21-19(22)13-24-20(23)12-9-16-7-10-17(25-3)11-8-16/h4-12H,13H2,1-3H3,(H,21,22)/b12-9+
InChIKeyQPQDZJPCXGHQII-FMIVXFBMSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2518994
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953332
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2490916
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 1193097
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213361
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 71953349
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8884344

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953278) is [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is QPQDZJPCXGHQII-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-5-4-6-18(15(14)2)21-19(22)13-24-20(23)12-9-16-7-10-17(25-3)11-8-16/h4-12H,13H2,1-3H3,(H,21,22)/b12-9+.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 355.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).