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

C14H16N2O4S — CID 76991932

IUPAC2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCSc1ccc(NC(=O)NC(=O)C(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-8(9(2)13(18)19)12(17)16-14(20)15-10-4-6-11(21-3)7-5-10/h4-7H,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyOSYDZNZDJLHPAI-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.48
Rot. Bonds4

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

2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76991932) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76991932
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCSc1ccc(NC(=O)NC(=O)C(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-8(9(2)13(18)19)12(17)16-14(20)15-10-4-6-11(21-3)7-5-10/h4-7H,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyOSYDZNZDJLHPAI-UHFFFAOYSA-N
XLogP2.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992167
2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid
CID 77126359
4-[(3-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992132
2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 76992939
N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide
CID 21045481
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 76991932) is 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid is CSc1ccc(NC(=O)NC(=O)C(C)=C(C)C(=O)O)cc1.
What is the InChIKey of 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is OSYDZNZDJLHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8(9(2)13(18)19)12(17)16-14(20)15-10-4-6-11(21-3)7-5-10/h4-7H,1-3H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 308.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).