3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate

C23H26N2O3S2 — CID 59157046

IUPAC3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate
SMILESO=C1C([O-])=C(c2ccc(N3CCCCC3)s2)C(=O)C1C1C=CC(=[N+]2CCCCC2)S1
InChIInChI=1S/C23H26N2O3S2/c26-21-19(15-7-9-17(29-15)24-11-3-1-4-12-24)22(27)23(28)20(21)16-8-10-18(30-16)25-13-5-2-6-14-25/h7-10,15,19H,1-6,11-14H2
InChIKeyXTKKNMUOIFEHQR-UHFFFAOYSA-N
MW442.61 g/mol
LogP2.84
Rot. Bonds3

About 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate

3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate (PubChem CID 59157046) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate.

Molecular Properties

Compound Name3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate
PubChem CID59157046
Molecular FormulaC23H26N2O3S2
Molecular Weight442.61 g/mol
Exact Mass442.14
IUPAC Name3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate
SMILESO=C1C([O-])=C(c2ccc(N3CCCCC3)s2)C(=O)C1C1C=CC(=[N+]2CCCCC2)S1
InChIInChI=1S/C23H26N2O3S2/c26-21-19(15-7-9-17(29-15)24-11-3-1-4-12-24)22(27)23(28)20(21)16-8-10-18(30-16)25-13-5-2-6-14-25/h7-10,15,19H,1-6,11-14H2
InChIKeyXTKKNMUOIFEHQR-UHFFFAOYSA-N
XLogP2.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate?
The IUPAC name of 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate (CID 59157046) is 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate.
What is the SMILES notation for 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate?
The canonical SMILES for 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate is O=C1C([O-])=C(c2ccc(N3CCCCC3)s2)C(=O)C1C1C=CC(=[N+]2CCCCC2)S1.
What is the InChIKey of 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate?
The InChIKey is XTKKNMUOIFEHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c26-21-19(15-7-9-17(29-15)24-11-3-1-4-12-24)22(27)23(28)20(21)16-8-10-18(30-16)25-13-5-2-6-14-25/h7-10,15,19H,1-6,11-14H2.
What are the key properties of 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate?
3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate has a molecular weight of 442.61 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-(5-piperidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-piperidin-1-ylthiophen-2-yl)cyclopenten-1-olate is sourced from PubChem (CID 59157046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).