[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C18H23NO8S — CID 4598622

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C18H23NO8S/c1-24-14-8-12(9-15(25-2)18(14)26-3)4-5-17(21)27-10-16(20)19-13-6-7-28(22,23)11-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,20)
InChIKeyXNNQPQLVSLGYQG-UHFFFAOYSA-N
MW413.45 g/mol
LogP0.57
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 4598622) has the molecular formula C18H23NO8S and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID4598622
Molecular FormulaC18H23NO8S
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C18H23NO8S/c1-24-14-8-12(9-15(25-2)18(14)26-3)4-5-17(21)27-10-16(20)19-13-6-7-28(22,23)11-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,20)
InChIKeyXNNQPQLVSLGYQG-UHFFFAOYSA-N
XLogP0.57
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341
[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] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213301
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11916045
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42902667
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 55463103
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907801
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 95795765
[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 [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 4598622) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is XNNQPQLVSLGYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO8S/c1-24-14-8-12(9-15(25-2)18(14)26-3)4-5-17(21)27-10-16(20)19-13-6-7-28(22,23)11-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 413.45 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4598622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).