(E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile

C16H15FN2O2S — CID 98168368

IUPAC(E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile
SMILESN#C[C@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCSCC1
InChIInChI=1S/C16H15FN2O2S/c17-13-4-1-12(2-5-13)3-6-15(20)14(11-18)16(21)19-7-9-22-10-8-19/h1-6,14H,7-10H2/b6-3+/t14-/m1/s1
InChIKeyQMNDVUBSSMFEJI-BOTMBNHJSA-N
MW318.37 g/mol
LogP2.12
Rot. Bonds4

About (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile

(E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile (PubChem CID 98168368) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile.

Molecular Properties

Compound Name(E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile
PubChem CID98168368
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name(E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile
SMILESN#C[C@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCSCC1
InChIInChI=1S/C16H15FN2O2S/c17-13-4-1-12(2-5-13)3-6-15(20)14(11-18)16(21)19-7-9-22-10-8-19/h1-6,14H,7-10H2/b6-3+/t14-/m1/s1
InChIKeyQMNDVUBSSMFEJI-BOTMBNHJSA-N
XLogP2.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethenylsulfinyl]-1-iodobut-3-en-2-one
CID 173174188
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 95619836
(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 9246098
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
(E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one
CID 44623338
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]piperazine-1-carboxamide
CID 52898029
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 77015524
(Z,2S)-5-(4-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 98548775
(E)-3-(4-tert-butylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1294041

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile?
The IUPAC name of (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile (CID 98168368) is (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile.
What is the SMILES notation for (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile?
The canonical SMILES for (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile is N#C[C@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCSCC1.
What is the InChIKey of (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile?
The InChIKey is QMNDVUBSSMFEJI-BOTMBNHJSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c17-13-4-1-12(2-5-13)3-6-15(20)14(11-18)16(21)19-7-9-22-10-8-19/h1-6,14H,7-10H2/b6-3+/t14-/m1/s1.
What are the key properties of (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile?
(E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile has a molecular weight of 318.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-(4-fluorophenyl)-3-oxo-2-(thiomorpholine-4-carbonyl)pent-4-enenitrile is sourced from PubChem (CID 98168368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).