[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C19H22N2O6S — CID 6053808

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O6S/c1-3-21(16-8-9-28(24,25)13-16)18(22)12-27-19(23)15(11-20)10-14-4-6-17(26-2)7-5-14/h4-7,10,16H,3,8-9,12-13H2,1-2H3/b15-10+
InChIKeyAEZLXFCSAVPTTI-XNTDXEJSSA-N
MW406.46 g/mol
LogP1.18
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6053808) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID6053808
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O6S/c1-3-21(16-8-9-28(24,25)13-16)18(22)12-27-19(23)15(11-20)10-14-4-6-17(26-2)7-5-14/h4-7,10,16H,3,8-9,12-13H2,1-2H3/b15-10+
InChIKeyAEZLXFCSAVPTTI-XNTDXEJSSA-N
XLogP1.18
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 6053808) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is CCN(C(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is AEZLXFCSAVPTTI-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-3-21(16-8-9-28(24,25)13-16)18(22)12-27-19(23)15(11-20)10-14-4-6-17(26-2)7-5-14/h4-7,10,16H,3,8-9,12-13H2,1-2H3/b15-10+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 406.46 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6053808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).