[6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone

C18H16N2OS — CID 45266964

IUPAC[6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(C#Cc2ccccc2)nc1)N1CCSCC1
InChIInChI=1S/C18H16N2OS/c21-18(20-10-12-22-13-11-20)16-7-9-17(19-14-16)8-6-15-4-2-1-3-5-15/h1-5,7,9,14H,10-13H2
InChIKeyTTYVSZBWMRTHCE-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.67
Rot. Bonds1

About [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone

[6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone (PubChem CID 45266964) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone
PubChem CID45266964
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name[6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(C#Cc2ccccc2)nc1)N1CCSCC1
InChIInChI=1S/C18H16N2OS/c21-18(20-10-12-22-13-11-20)16-7-9-17(19-14-16)8-6-15-4-2-1-3-5-15/h1-5,7,9,14H,10-13H2
InChIKeyTTYVSZBWMRTHCE-UHFFFAOYSA-N
XLogP2.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone (CID 45266964) is [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone is O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCSCC1.
What is the InChIKey of [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone?
The InChIKey is TTYVSZBWMRTHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c21-18(20-10-12-22-13-11-20)16-7-9-17(19-14-16)8-6-15-4-2-1-3-5-15/h1-5,7,9,14H,10-13H2.
What are the key properties of [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone?
[6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone has a molecular weight of 308.41 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-phenylethynyl)-3-pyridinyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45266964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).