methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

C17H19NO7S — CID 3881341

IUPACmethyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H19NO7S/c1-24-17(21)13-5-2-12(3-6-13)4-7-16(20)25-10-15(19)18-14-8-9-26(22,23)11-14/h2-7,14H,8-11H2,1H3,(H,18,19)
InChIKeyFJPRUOLRIYRCKJ-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.33
Rot. Bonds6

About methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 3881341) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID3881341
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Namemethyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H19NO7S/c1-24-17(21)13-5-2-12(3-6-13)4-7-16(20)25-10-15(19)18-14-8-9-26(22,23)11-14/h2-7,14H,8-11H2,1H3,(H,18,19)
InChIKeyFJPRUOLRIYRCKJ-UHFFFAOYSA-N
XLogP0.33
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42902667
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4598622
methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate
CID 9094543
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213301
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6591172
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759697

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (CID 3881341) is methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is FJPRUOLRIYRCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-24-17(21)13-5-2-12(3-6-13)4-7-16(20)25-10-15(19)18-14-8-9-26(22,23)11-14/h2-7,14H,8-11H2,1H3,(H,18,19).
What are the key properties of methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 381.41 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 3881341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).