5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid

C20H28N2O4S — CID 89291009

IUPAC5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid
SMILESO=C(O)SCCCCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccn1
InChIInChI=1S/C20H28N2O4S/c23-18(15-16-7-2-3-12-21-16)11-10-17-8-6-9-19(24)22(17)13-4-1-5-14-27-20(25)26/h2-3,7,10-12,17-18,23H,1,4-6,8-9,13-15H2,(H,25,26)/b11-10+/t17-,18?/m1/s1
InChIKeyVIBCTVULGJHRMQ-VCNNCIMLSA-N
MW392.52 g/mol
LogP3.50
Rot. Bonds10

About 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid

5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid (PubChem CID 89291009) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid.

Molecular Properties

Compound Name5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid
PubChem CID89291009
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid
SMILESO=C(O)SCCCCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccn1
InChIInChI=1S/C20H28N2O4S/c23-18(15-16-7-2-3-12-21-16)11-10-17-8-6-9-19(24)22(17)13-4-1-5-14-27-20(25)26/h2-3,7,10-12,17-18,23H,1,4-6,8-9,13-15H2,(H,25,26)/b11-10+/t17-,18?/m1/s1
InChIKeyVIBCTVULGJHRMQ-VCNNCIMLSA-N
XLogP3.50
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid?
The IUPAC name of 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid (CID 89291009) is 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid.
What is the SMILES notation for 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid?
The canonical SMILES for 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid is O=C(O)SCCCCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccn1.
What is the InChIKey of 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid?
The InChIKey is VIBCTVULGJHRMQ-VCNNCIMLSA-N. The full InChI is InChI=1S/C20H28N2O4S/c23-18(15-16-7-2-3-12-21-16)11-10-17-8-6-9-19(24)22(17)13-4-1-5-14-27-20(25)26/h2-3,7,10-12,17-18,23H,1,4-6,8-9,13-15H2,(H,25,26)/b11-10+/t17-,18?/m1/s1.
What are the key properties of 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid?
5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid has a molecular weight of 392.52 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid is sourced from PubChem (CID 89291009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).