(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one

C20H21NO2S — CID 90565555

IUPAC(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC2(CCc3ccccc3O2)CC1
InChIInChI=1S/C20H21NO2S/c22-19(8-7-17-5-3-15-24-17)21-13-11-20(12-14-21)10-9-16-4-1-2-6-18(16)23-20/h1-8,15H,9-14H2/b8-7+
InChIKeyDSKLIQKELVRNHI-BQYQJAHWSA-N
MW339.46 g/mol
LogP4.15
Rot. Bonds2

About (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one

(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 90565555) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
PubChem CID90565555
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC2(CCc3ccccc3O2)CC1
InChIInChI=1S/C20H21NO2S/c22-19(8-7-17-5-3-15-24-17)21-13-11-20(12-14-21)10-9-16-4-1-2-6-18(16)23-20/h1-8,15H,9-14H2/b8-7+
InChIKeyDSKLIQKELVRNHI-BQYQJAHWSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one (CID 90565555) is (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC2(CCc3ccccc3O2)CC1.
What is the InChIKey of (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is DSKLIQKELVRNHI-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-19(8-7-17-5-3-15-24-17)21-13-11-20(12-14-21)10-9-16-4-1-2-6-18(16)23-20/h1-8,15H,9-14H2/b8-7+.
What are the key properties of (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 339.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 90565555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).