(E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one

C18H19NO2S — CID 6433301

IUPAC(E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one
SMILESO=C(/C=C(\c1ccccc1)c1cccs1)CN1CCOCC1
InChIInChI=1S/C18H19NO2S/c20-16(14-19-8-10-21-11-9-19)13-17(18-7-4-12-22-18)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2/b17-13+
InChIKeyOIGCKKVOMDGTIV-GHRIWEEISA-N
MW313.42 g/mol
LogP3.08
Rot. Bonds5

About (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one

(E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 6433301) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one
PubChem CID6433301
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one
SMILESO=C(/C=C(\c1ccccc1)c1cccs1)CN1CCOCC1
InChIInChI=1S/C18H19NO2S/c20-16(14-19-8-10-21-11-9-19)13-17(18-7-4-12-22-18)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2/b17-13+
InChIKeyOIGCKKVOMDGTIV-GHRIWEEISA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.08
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-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one (CID 6433301) is (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one is O=C(/C=C(\c1ccccc1)c1cccs1)CN1CCOCC1.
What is the InChIKey of (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is OIGCKKVOMDGTIV-GHRIWEEISA-N. The full InChI is InChI=1S/C18H19NO2S/c20-16(14-19-8-10-21-11-9-19)13-17(18-7-4-12-22-18)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2/b17-13+.
What are the key properties of (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one?
(E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 313.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 6433301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).