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

C19H19NO2S — CID 90350161

IUPAC(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C19H19NO2S/c21-18(8-7-16-5-3-13-23-16)20-11-9-19(10-12-20)17-6-2-1-4-15(17)14-22-19/h1-8,13H,9-12,14H2/b8-7+
InChIKeyKXRFJZMQDDMYHC-BQYQJAHWSA-N
MW325.43 g/mol
LogP3.81
Rot. Bonds2

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

(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 90350161) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is (E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
PubChem CID90350161
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C19H19NO2S/c21-18(8-7-16-5-3-13-23-16)20-11-9-19(10-12-20)17-6-2-1-4-15(17)14-22-19/h1-8,13H,9-12,14H2/b8-7+
InChIKeyKXRFJZMQDDMYHC-BQYQJAHWSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.81
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[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one (CID 90350161) is (E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of (E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is KXRFJZMQDDMYHC-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-18(8-7-16-5-3-13-23-16)20-11-9-19(10-12-20)17-6-2-1-4-15(17)14-22-19/h1-8,13H,9-12,14H2/b8-7+.
What are the key properties of (E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 325.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 90350161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).