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

C21H22N2O3S2 — CID 59157067

IUPAC3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate
SMILESO=C1C([O-])=C(c2ccc(N3CCCC3)s2)C(=O)C1C1C=CC(=[N+]2CCCC2)S1
InChIInChI=1S/C21H22N2O3S2/c24-19-17(13-5-7-15(27-13)22-9-1-2-10-22)20(25)21(26)18(19)14-6-8-16(28-14)23-11-3-4-12-23/h5-8,13,17H,1-4,9-12H2
InChIKeyTYONNJXVYVNNQY-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.06
Rot. Bonds3

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

3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate (PubChem CID 59157067) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate.

Molecular Properties

Compound Name3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate
PubChem CID59157067
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate
SMILESO=C1C([O-])=C(c2ccc(N3CCCC3)s2)C(=O)C1C1C=CC(=[N+]2CCCC2)S1
InChIInChI=1S/C21H22N2O3S2/c24-19-17(13-5-7-15(27-13)22-9-1-2-10-22)20(25)21(26)18(19)14-6-8-16(28-14)23-11-3-4-12-23/h5-8,13,17H,1-4,9-12H2
InChIKeyTYONNJXVYVNNQY-UHFFFAOYSA-N
XLogP2.06
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.06
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-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate?
The IUPAC name of 3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate (CID 59157067) is 3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate.
What is the SMILES notation for 3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate?
The canonical SMILES for 3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate is O=C1C([O-])=C(c2ccc(N3CCCC3)s2)C(=O)C1C1C=CC(=[N+]2CCCC2)S1.
What is the InChIKey of 3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate?
The InChIKey is TYONNJXVYVNNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c24-19-17(13-5-7-15(27-13)22-9-1-2-10-22)20(25)21(26)18(19)14-6-8-16(28-14)23-11-3-4-12-23/h5-8,13,17H,1-4,9-12H2.
What are the key properties of 3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate?
3,5-dioxo-4-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate has a molecular weight of 414.55 g/mol, XLogP of 2.06, 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-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-2-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopenten-1-olate is sourced from PubChem (CID 59157067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).