2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one

C17H29NO6S — CID 135665275

IUPAC2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one
SMILESCCC/C(=N\OCC)C1=C(O)CC(O)(CC(C)S(=O)(=O)CC)CC1=O
InChIInChI=1S/C17H29NO6S/c1-5-8-13(18-24-6-2)16-14(19)10-17(21,11-15(16)20)9-12(4)25(22,23)7-3/h12,19,21H,5-11H2,1-4H3/b18-13+
InChIKeyWFRYAKWUDQESGJ-QGOAFFKASA-N
MW375.49 g/mol
LogP2.30
Rot. Bonds9

About 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one

2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one (PubChem CID 135665275) has the molecular formula C17H29NO6S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one
PubChem CID135665275
Molecular FormulaC17H29NO6S
Molecular Weight375.49 g/mol
Exact Mass375.17
IUPAC Name2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one
SMILESCCC/C(=N\OCC)C1=C(O)CC(O)(CC(C)S(=O)(=O)CC)CC1=O
InChIInChI=1S/C17H29NO6S/c1-5-8-13(18-24-6-2)16-14(19)10-17(21,11-15(16)20)9-12(4)25(22,23)7-3/h12,19,21H,5-11H2,1-4H3/b18-13+
InChIKeyWFRYAKWUDQESGJ-QGOAFFKASA-N
XLogP2.30
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
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'}

Analyze 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one 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 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one (CID 135665275) is 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one is CCC/C(=N\OCC)C1=C(O)CC(O)(CC(C)S(=O)(=O)CC)CC1=O.
What is the InChIKey of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one?
The InChIKey is WFRYAKWUDQESGJ-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29NO6S/c1-5-8-13(18-24-6-2)16-14(19)10-17(21,11-15(16)20)9-12(4)25(22,23)7-3/h12,19,21H,5-11H2,1-4H3/b18-13+.
What are the key properties of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one?
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one has a molecular weight of 375.49 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3,5-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135665275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).