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

C18H23NO7S — CID 55463103

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C18H23NO7S/c1-4-5-12-8-13(9-15(24-2)17(12)25-3)18(21)26-10-16(20)19-14-6-7-27(22,23)11-14/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,19,20)
InChIKeyOFWGQYUTVRGPGM-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.89
Rot. Bonds8

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate (PubChem CID 55463103) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
PubChem CID55463103
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C18H23NO7S/c1-4-5-12-8-13(9-15(24-2)17(12)25-3)18(21)26-10-16(20)19-14-6-7-27(22,23)11-14/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,19,20)
InChIKeyOFWGQYUTVRGPGM-UHFFFAOYSA-N
XLogP0.89
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 3326955
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 55311600
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
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] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4598622
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 42087612
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate (CID 55463103) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate is C=CCc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The InChIKey is OFWGQYUTVRGPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-4-5-12-8-13(9-15(24-2)17(12)25-3)18(21)26-10-16(20)19-14-6-7-27(22,23)11-14/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,19,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate has a molecular weight of 397.45 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate is sourced from PubChem (CID 55463103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).