[3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate

C13H19NO6S — CID 54134833

IUPAC[3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate
SMILESCCON=C(CC)c1c(OS(C)(=O)=O)cc(CC)oc1=O
InChIInChI=1S/C13H19NO6S/c1-5-9-8-11(20-21(4,16)17)12(13(15)19-9)10(6-2)14-18-7-3/h8H,5-7H2,1-4H3
InChIKeyNWXYRSWAQVGLPI-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.69
Rot. Bonds7

About [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate

[3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate (PubChem CID 54134833) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate
PubChem CID54134833
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name[3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate
SMILESCCON=C(CC)c1c(OS(C)(=O)=O)cc(CC)oc1=O
InChIInChI=1S/C13H19NO6S/c1-5-9-8-11(20-21(4,16)17)12(13(15)19-9)10(6-2)14-18-7-3/h8H,5-7H2,1-4H3
InChIKeyNWXYRSWAQVGLPI-UHFFFAOYSA-N
XLogP1.69
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate?
The IUPAC name of [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate (CID 54134833) is [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate.
What is the SMILES notation for [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate?
The canonical SMILES for [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate is CCON=C(CC)c1c(OS(C)(=O)=O)cc(CC)oc1=O.
What is the InChIKey of [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate?
The InChIKey is NWXYRSWAQVGLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-5-9-8-11(20-21(4,16)17)12(13(15)19-9)10(6-2)14-18-7-3/h8H,5-7H2,1-4H3.
What are the key properties of [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate?
[3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate has a molecular weight of 317.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-ethoxy-C-ethylcarbonimidoyl)-6-ethyl-2-oxopyran-4-yl] methanesulfonate is sourced from PubChem (CID 54134833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).