4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid

C17H14N2O4S — CID 173421672

IUPAC4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid
SMILESO=C(C=C(C(=O)O)C(=O)Nc1ccccc1)NSc1ccccc1
InChIInChI=1S/C17H14N2O4S/c20-15(19-24-13-9-5-2-6-10-13)11-14(17(22)23)16(21)18-12-7-3-1-4-8-12/h1-11H,(H,18,21)(H,19,20)(H,22,23)
InChIKeyUJFFYGUGPHHGLW-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.46
Rot. Bonds6

About 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid

4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid (PubChem CID 173421672) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid
PubChem CID173421672
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid
SMILESO=C(C=C(C(=O)O)C(=O)Nc1ccccc1)NSc1ccccc1
InChIInChI=1S/C17H14N2O4S/c20-15(19-24-13-9-5-2-6-10-13)11-14(17(22)23)16(21)18-12-7-3-1-4-8-12/h1-11H,(H,18,21)(H,19,20)(H,22,23)
InChIKeyUJFFYGUGPHHGLW-UHFFFAOYSA-N
XLogP2.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid (CID 173421672) is 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid is O=C(C=C(C(=O)O)C(=O)Nc1ccccc1)NSc1ccccc1.
What is the InChIKey of 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid?
The InChIKey is UJFFYGUGPHHGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-15(19-24-13-9-5-2-6-10-13)11-14(17(22)23)16(21)18-12-7-3-1-4-8-12/h1-11H,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid?
4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid has a molecular weight of 342.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(phenylcarbamoyl)-4-(phenylsulfanylamino)but-2-enoic acid is sourced from PubChem (CID 173421672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).