cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

C23H35NO4S — CID 173293857

IUPACcyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILESCCCC(=NOCC)C1=C(O)CC(C2CCCSC2)CC1=O.O=C1C=CCCC1
InChIInChI=1S/C17H27NO3S.C6H8O/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12;7-6-4-2-1-3-5-6/h12-13,19H,3-11H2,1-2H3;2,4H,1,3,5H2
InChIKeyFKCIORKPSPFEPP-UHFFFAOYSA-N
MW421.60 g/mol
LogP5.41
Rot. Bonds6

About cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one (PubChem CID 173293857) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Namecyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
PubChem CID173293857
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Namecyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILESCCCC(=NOCC)C1=C(O)CC(C2CCCSC2)CC1=O.O=C1C=CCCC1
InChIInChI=1S/C17H27NO3S.C6H8O/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12;7-6-4-2-1-3-5-6/h12-13,19H,3-11H2,1-2H3;2,4H,1,3,5H2
InChIKeyFKCIORKPSPFEPP-UHFFFAOYSA-N
XLogP5.41
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The IUPAC name of cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one (CID 173293857) is cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one is CCCC(=NOCC)C1=C(O)CC(C2CCCSC2)CC1=O.O=C1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The InChIKey is FKCIORKPSPFEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S.C6H8O/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12;7-6-4-2-1-3-5-6/h12-13,19H,3-11H2,1-2H3;2,4H,1,3,5H2.
What are the key properties of cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one has a molecular weight of 421.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-one;2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 173293857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).