[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C19H19NO4S — CID 8641398

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccccc1SC
InChIInChI=1S/C19H19NO4S/c1-23-16-9-5-3-7-14(16)11-12-19(22)24-13-18(21)20-15-8-4-6-10-17(15)25-2/h3-12H,13H2,1-2H3,(H,20,21)/b12-11+
InChIKeyLEMJCVPWZOZYMF-VAWYXSNFSA-N
MW357.43 g/mol
LogP3.61
Rot. Bonds7

About [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 8641398) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID8641398
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccccc1SC
InChIInChI=1S/C19H19NO4S/c1-23-16-9-5-3-7-14(16)11-12-19(22)24-13-18(21)20-15-8-4-6-10-17(15)25-2/h3-12H,13H2,1-2H3,(H,20,21)/b12-11+
InChIKeyLEMJCVPWZOZYMF-VAWYXSNFSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)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-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882227
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
[2-(2-acetylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4621174
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541651
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837020
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289124
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 8641398) is [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccccc1SC.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is LEMJCVPWZOZYMF-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-23-16-9-5-3-7-14(16)11-12-19(22)24-13-18(21)20-15-8-4-6-10-17(15)25-2/h3-12H,13H2,1-2H3,(H,20,21)/b12-11+.
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 357.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8641398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).