[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C16H15NO3S — CID 2535289

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H15NO3S/c1-21-13-7-4-12(5-8-13)6-9-16(19)20-11-15(18)14-3-2-10-17-14/h2-10,17H,11H2,1H3/b9-6+
InChIKeyYMMZIFZIRYHZMX-RMKNXTFCSA-N
MW301.37 g/mol
LogP3.18
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2535289) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2535289
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H15NO3S/c1-21-13-7-4-12(5-8-13)6-9-16(19)20-11-15(18)14-3-2-10-17-14/h2-10,17H,11H2,1H3/b9-6+
InChIKeyYMMZIFZIRYHZMX-RMKNXTFCSA-N
XLogP3.18
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.18
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-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2535430
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 2549851
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2549861
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 5976866
2-(4-Acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 2551437
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
CID 5170457
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 6298162
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2540495
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate
CID 5104592
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate
CID 2464660

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2535289) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is YMMZIFZIRYHZMX-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-21-13-7-4-12(5-8-13)6-9-16(19)20-11-15(18)14-3-2-10-17-14/h2-10,17H,11H2,1H3/b9-6+.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 301.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2535289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).