[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C19H23NO6S — CID 24687495

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H23NO6S/c1-3-11-25-17-7-4-15(5-8-17)6-9-19(22)26-13-18(21)20(2)16-10-12-27(23,24)14-16/h3-9,16H,1,10-14H2,2H3/b9-6+
InChIKeyAPGIEJJNQGOPSS-RMKNXTFCSA-N
MW393.46 g/mol
LogP1.45
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 24687495) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID24687495
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H23NO6S/c1-3-11-25-17-7-4-15(5-8-17)6-9-19(22)26-13-18(21)20(2)16-10-12-27(23,24)14-16/h3-9,16H,1,10-14H2,2H3/b9-6+
InChIKeyAPGIEJJNQGOPSS-RMKNXTFCSA-N
XLogP1.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 24687495) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is APGIEJJNQGOPSS-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-3-11-25-17-7-4-15(5-8-17)6-9-19(22)26-13-18(21)20(2)16-10-12-27(23,24)14-16/h3-9,16H,1,10-14H2,2H3/b9-6+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 393.46 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24687495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).