(E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one

C15H19NO3S — CID 71785140

IUPAC(E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H19NO3S/c17-14(3-2-13-4-11-20-12-13)16-7-5-15(6-8-16)18-9-1-10-19-15/h2-4,11-12H,1,5-10H2/b3-2+
InChIKeyBKXCGCNHUDZQRN-NSCUHMNNSA-N
MW293.39 g/mol
LogP2.52
Rot. Bonds2

About (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one

(E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 71785140) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID71785140
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H19NO3S/c17-14(3-2-13-4-11-20-12-13)16-7-5-15(6-8-16)18-9-1-10-19-15/h2-4,11-12H,1,5-10H2/b3-2+
InChIKeyBKXCGCNHUDZQRN-NSCUHMNNSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 71785140) is (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)N1CCC2(CC1)OCCCO2.
What is the InChIKey of (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is BKXCGCNHUDZQRN-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(3-2-13-4-11-20-12-13)16-7-5-15(6-8-16)18-9-1-10-19-15/h2-4,11-12H,1,5-10H2/b3-2+.
What are the key properties of (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 293.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 71785140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).