[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C19H17FN2O4S — CID 7953128

IUPAC[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C19H17FN2O4S/c1-27-14-9-6-13(7-10-14)8-11-18(24)26-12-17(23)22-19(25)21-16-5-3-2-4-15(16)20/h2-11H,12H2,1H3,(H2,21,22,23,25)/b11-8+
InChIKeyLMAHSVNGKSFPOA-DHZHZOJOSA-N
MW388.42 g/mol
LogP3.45
Rot. Bonds6

About [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953128) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953128
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C19H17FN2O4S/c1-27-14-9-6-13(7-10-14)8-11-18(24)26-12-17(23)22-19(25)21-16-5-3-2-4-15(16)20/h2-11H,12H2,1H3,(H2,21,22,23,25)/b11-8+
InChIKeyLMAHSVNGKSFPOA-DHZHZOJOSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953128) is [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is LMAHSVNGKSFPOA-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-27-14-9-6-13(7-10-14)8-11-18(24)26-12-17(23)22-19(25)21-16-5-3-2-4-15(16)20/h2-11H,12H2,1H3,(H2,21,22,23,25)/b11-8+.
What are the key properties of [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).