4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione

C21H23N2O3S2+ — CID 59157068

IUPAC4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
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/p+1
InChIKeyTYONNJXVYVNNQY-UHFFFAOYSA-O
MW415.56 g/mol
LogP3.26
Rot. Bonds3

About 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione

4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione (PubChem CID 59157068) has the molecular formula C21H23N2O3S2+ and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
PubChem CID59157068
Molecular FormulaC21H23N2O3S2+
Molecular Weight415.56 g/mol
Exact Mass415.11
IUPAC Name4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
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/p+1
InChIKeyTYONNJXVYVNNQY-UHFFFAOYSA-O
XLogP3.26
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
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 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione (CID 59157068) is 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione is O=C1C(O)=C(c2ccc(N3CCCC3)s2)C(=O)C1C1C=CC(=[N+]2CCCC2)S1.
What is the InChIKey of 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is TYONNJXVYVNNQY-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 415.56 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(5-pyrrolidin-1-ium-1-ylidene-2H-thiophen-2-yl)-5-(5-pyrrolidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 59157068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).