[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate

C18H19N3O5S — CID 6591501

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1cnc2ccccc2n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N3O5S/c1-21(14-8-9-27(24,25)12-14)17(22)11-26-18(23)7-6-13-10-19-15-4-2-3-5-16(15)20-13/h2-7,10,14H,8-9,11-12H2,1H3/b7-6+/t14-/m0/s1
InChIKeyQINWNTVNKYUASL-UZYOAWRESA-N
MW389.43 g/mol
LogP0.83
Rot. Bonds5

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate (PubChem CID 6591501) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
PubChem CID6591501
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1cnc2ccccc2n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N3O5S/c1-21(14-8-9-27(24,25)12-14)17(22)11-26-18(23)7-6-13-10-19-15-4-2-3-5-16(15)20-13/h2-7,10,14H,8-9,11-12H2,1H3/b7-6+/t14-/m0/s1
InChIKeyQINWNTVNKYUASL-UZYOAWRESA-N
XLogP0.83
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6180229
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517406
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787935
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661143
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 93011669
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 42956409
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2672919
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593847
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate (CID 6591501) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate is CN(C(=O)COC(=O)/C=C/c1cnc2ccccc2n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The InChIKey is QINWNTVNKYUASL-UZYOAWRESA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-21(14-8-9-27(24,25)12-14)17(22)11-26-18(23)7-6-13-10-19-15-4-2-3-5-16(15)20-13/h2-7,10,14H,8-9,11-12H2,1H3/b7-6+/t14-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate has a molecular weight of 389.43 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate is sourced from PubChem (CID 6591501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).