ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C20H28N2O4S — CID 146634693

IUPACethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C/C(=N\[S@@](=O)C(C)(C)C)c1ccccc1O2
InChIInChI=1S/C20H28N2O4S/c1-5-25-18(23)22-12-10-20(11-13-22)14-16(21-27(24)19(2,3)4)15-8-6-7-9-17(15)26-20/h6-9H,5,10-14H2,1-4H3/b21-16+/t27-/m0/s1
InChIKeyACDIACDILSTSTK-BHAFLUAZSA-N
MW392.52 g/mol
LogP3.71
Rot. Bonds2

About ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 146634693) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID146634693
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Nameethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C/C(=N\[S@@](=O)C(C)(C)C)c1ccccc1O2
InChIInChI=1S/C20H28N2O4S/c1-5-25-18(23)22-12-10-20(11-13-22)14-16(21-27(24)19(2,3)4)15-8-6-7-9-17(15)26-20/h6-9H,5,10-14H2,1-4H3/b21-16+/t27-/m0/s1
InChIKeyACDIACDILSTSTK-BHAFLUAZSA-N
XLogP3.71
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate 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 ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 146634693) is ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C/C(=N\[S@@](=O)C(C)(C)C)c1ccccc1O2.
What is the InChIKey of ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is ACDIACDILSTSTK-BHAFLUAZSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-5-25-18(23)22-12-10-20(11-13-22)14-16(21-27(24)19(2,3)4)15-8-6-7-9-17(15)26-20/h6-9H,5,10-14H2,1-4H3/b21-16+/t27-/m0/s1.
What are the key properties of ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146634693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).