2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one

C26H34N4O3S — CID 142935196

IUPAC2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESC/C=C(\CCCC)CCC1(C2CCCC2)CC(O)=C(Sc2n[nH]c(-c3ccncc3)n2)C(=O)O1
InChIInChI=1S/C26H34N4O3S/c1-3-5-8-18(4-2)11-14-26(20-9-6-7-10-20)17-21(31)22(24(32)33-26)34-25-28-23(29-30-25)19-12-15-27-16-13-19/h4,12-13,15-16,20,31H,3,5-11,14,17H2,1-2H3,(H,28,29,30)/b18-4+
InChIKeyOTGLJYWSNGIJLD-JJPRUIFNSA-N
MW482.65 g/mol
LogP6.52
Rot. Bonds10

About 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one

2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 142935196) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID142935196
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESC/C=C(\CCCC)CCC1(C2CCCC2)CC(O)=C(Sc2n[nH]c(-c3ccncc3)n2)C(=O)O1
InChIInChI=1S/C26H34N4O3S/c1-3-5-8-18(4-2)11-14-26(20-9-6-7-10-20)17-21(31)22(24(32)33-26)34-25-28-23(29-30-25)19-12-15-27-16-13-19/h4,12-13,15-16,20,31H,3,5-11,14,17H2,1-2H3,(H,28,29,30)/b18-4+
InChIKeyOTGLJYWSNGIJLD-JJPRUIFNSA-N
XLogP6.52
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 142935196) is 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is C/C=C(\CCCC)CCC1(C2CCCC2)CC(O)=C(Sc2n[nH]c(-c3ccncc3)n2)C(=O)O1.
What is the InChIKey of 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is OTGLJYWSNGIJLD-JJPRUIFNSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-3-5-8-18(4-2)11-14-26(20-9-6-7-10-20)17-21(31)22(24(32)33-26)34-25-28-23(29-30-25)19-12-15-27-16-13-19/h4,12-13,15-16,20,31H,3,5-11,14,17H2,1-2H3,(H,28,29,30)/b18-4+.
What are the key properties of 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 482.65 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[(3E)-3-ethylideneheptyl]-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 142935196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).