[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C21H23NO6S — CID 71823175

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2cccc(SC)c2)cc(OC)c1OC
InChIInChI=1S/C21H23NO6S/c1-25-17-10-14(11-18(26-2)21(17)27-3)8-9-20(24)28-13-19(23)22-15-6-5-7-16(12-15)29-4/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyVATSWIXYCVAKSI-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.63
Rot. Bonds9

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 71823175) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID71823175
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2cccc(SC)c2)cc(OC)c1OC
InChIInChI=1S/C21H23NO6S/c1-25-17-10-14(11-18(26-2)21(17)27-3)8-9-20(24)28-13-19(23)22-15-6-5-7-16(12-15)29-4/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyVATSWIXYCVAKSI-UHFFFAOYSA-N
XLogP3.63
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845993
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740335
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549886
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757671
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2360241
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823289
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683997
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 71823175) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)Nc2cccc(SC)c2)cc(OC)c1OC.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is VATSWIXYCVAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-25-17-10-14(11-18(26-2)21(17)27-3)8-9-20(24)28-13-19(23)22-15-6-5-7-16(12-15)29-4/h5-12H,13H2,1-4H3,(H,22,23).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 417.48 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71823175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).