(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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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).