(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid

C13H15NO3S — CID 115177285

IUPAC(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCSc1ccc(CCNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO3S/c1-18-11-4-2-10(3-5-11)8-9-14-12(15)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyVMCYRSCWCCEJTG-VOTSOKGWSA-N
MW265.33 g/mol
LogP1.71
Rot. Bonds6

About (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 115177285) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID115177285
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCSc1ccc(CCNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO3S/c1-18-11-4-2-10(3-5-11)8-9-14-12(15)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyVMCYRSCWCCEJTG-VOTSOKGWSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 71379311
(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
CID 4548807
1-methyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115169381
N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 110790560
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
CID 115177298
1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776093
3-(methylamino)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 115153341
(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
CID 110470228
1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776095
N-[2-(4-methylphenyl)ethyl]but-2-enamide
CID 91331870
4-oxo-4-(2-phenylethylamino)but-2-enoate
CID 4295155

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid (CID 115177285) is (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid is CSc1ccc(CCNC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is VMCYRSCWCCEJTG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-18-11-4-2-10(3-5-11)8-9-14-12(15)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+.
What are the key properties of (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 265.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).