[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate

C19H27NO8S — CID 3326955

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OCC)c1OCC
InChIInChI=1S/C19H27NO8S/c1-4-25-15-9-13(10-16(26-5-2)18(15)27-6-3)19(22)28-11-17(21)20-14-7-8-29(23,24)12-14/h9-10,14H,4-8,11-12H2,1-3H3,(H,20,21)
InChIKeyGRJNLWRVUMVWJH-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.34
Rot. Bonds10

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate (PubChem CID 3326955) has the molecular formula C19H27NO8S and a molecular weight of 429.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
PubChem CID3326955
Molecular FormulaC19H27NO8S
Molecular Weight429.49 g/mol
Exact Mass429.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OCC)c1OCC
InChIInChI=1S/C19H27NO8S/c1-4-25-15-9-13(10-16(26-5-2)18(15)27-6-3)19(22)28-11-17(21)20-14-7-8-29(23,24)12-14/h9-10,14H,4-8,11-12H2,1-3H3,(H,20,21)
InChIKeyGRJNLWRVUMVWJH-UHFFFAOYSA-N
XLogP1.34
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712134
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 55463103
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 55311600
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7927709
[2-(cyclopropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837372

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate (CID 3326955) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc(OCC)c1OCC.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The InChIKey is GRJNLWRVUMVWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO8S/c1-4-25-15-9-13(10-16(26-5-2)18(15)27-6-3)19(22)28-11-17(21)20-14-7-8-29(23,24)12-14/h9-10,14H,4-8,11-12H2,1-3H3,(H,20,21).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate has a molecular weight of 429.49 g/mol, XLogP of 1.34, 10 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] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 3326955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).