[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate

C15H18N2O4S — CID 7229565

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESC=CCNC(=O)NC(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C15H18N2O4S/c1-3-8-16-15(20)17-13(18)9-21-14(19)10-22-12-7-5-4-6-11(12)2/h3-7H,1,8-10H2,2H3,(H2,16,17,18,20)
InChIKeyVYCXZCMPYOQLDK-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.64
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7229565) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7229565
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESC=CCNC(=O)NC(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C15H18N2O4S/c1-3-8-16-15(20)17-13(18)9-21-14(19)10-22-12-7-5-4-6-11(12)2/h3-7H,1,8-10H2,2H3,(H2,16,17,18,20)
InChIKeyVYCXZCMPYOQLDK-UHFFFAOYSA-N
XLogP1.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate (CID 7229565) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate is C=CCNC(=O)NC(=O)COC(=O)CSc1ccccc1C.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is VYCXZCMPYOQLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-8-16-15(20)17-13(18)9-21-14(19)10-22-12-7-5-4-6-11(12)2/h3-7H,1,8-10H2,2H3,(H2,16,17,18,20).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 322.39 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7229565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).