[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C16H15NO4S — CID 6017459

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCSc1ccccc1NC(=O)COC(=O)/C=C/c1ccco1
InChIInChI=1S/C16H15NO4S/c1-22-14-7-3-2-6-13(14)17-15(18)11-21-16(19)9-8-12-5-4-10-20-12/h2-10H,11H2,1H3,(H,17,18)/b9-8+
InChIKeyYGDIARNWMQHQLE-CMDGGOBGSA-N
MW317.37 g/mol
LogP3.20
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6017459) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID6017459
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCSc1ccccc1NC(=O)COC(=O)/C=C/c1ccco1
InChIInChI=1S/C16H15NO4S/c1-22-14-7-3-2-6-13(14)17-15(18)11-21-16(19)9-8-12-5-4-10-20-12/h2-10H,11H2,1H3,(H,17,18)/b9-8+
InChIKeyYGDIARNWMQHQLE-CMDGGOBGSA-N
XLogP3.20
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 6017459) is [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is CSc1ccccc1NC(=O)COC(=O)/C=C/c1ccco1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is YGDIARNWMQHQLE-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-22-14-7-3-2-6-13(14)17-15(18)11-21-16(19)9-8-12-5-4-10-20-12/h2-10H,11H2,1H3,(H,17,18)/b9-8+.
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 317.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6017459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).