2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid

C15H19NO3S — CID 76992939

IUPAC2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCSc1ccc(C(C)NC(=O)C(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO3S/c1-9(10(2)15(18)19)14(17)16-11(3)12-5-7-13(20-4)8-6-12/h5-8,11H,1-4H3,(H,16,17)(H,18,19)
InChIKeyAFGVCVRDCWTGMQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.01
Rot. Bonds5

About 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 76992939) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID76992939
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCSc1ccc(C(C)NC(=O)C(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO3S/c1-9(10(2)15(18)19)14(17)16-11(3)12-5-7-13(20-4)8-6-12/h5-8,11H,1-4H3,(H,16,17)(H,18,19)
InChIKeyAFGVCVRDCWTGMQ-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.01
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

2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43698352
(2R)-2-amino-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 78971913
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
2-methyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 34483278
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
N-[2-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]-2-oxoethyl]propanamide
CID 94671225
2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76991932
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 14883609
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
2-hydroxyethyl N-[1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 79346209
N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 42959631

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid (CID 76992939) is 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid is CSc1ccc(C(C)NC(=O)C(C)=C(C)C(=O)O)cc1.
What is the InChIKey of 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is AFGVCVRDCWTGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9(10(2)15(18)19)14(17)16-11(3)12-5-7-13(20-4)8-6-12/h5-8,11H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).