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

C21H23N2O5S2+ — CID 59157079

IUPAC4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
SMILESO=C1C(O)=C(c2ccc(N3CCOCC3)s2)C(=O)C1C1C=CC(=[N+]2CCOCC2)S1
InChIInChI=1S/C21H22N2O5S2/c24-19-17(13-1-3-15(29-13)22-5-9-27-10-6-22)20(25)21(26)18(19)14-2-4-16(30-14)23-7-11-28-12-8-23/h1-4,13,17H,5-12H2/p+1
InChIKeyPPGVUCOZHKOMBX-UHFFFAOYSA-O
MW447.56 g/mol
LogP1.73
Rot. Bonds3

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

4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione (PubChem CID 59157079) has the molecular formula C21H23N2O5S2+ and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
PubChem CID59157079
Molecular FormulaC21H23N2O5S2+
Molecular Weight447.56 g/mol
Exact Mass447.10
IUPAC Name4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
SMILESO=C1C(O)=C(c2ccc(N3CCOCC3)s2)C(=O)C1C1C=CC(=[N+]2CCOCC2)S1
InChIInChI=1S/C21H22N2O5S2/c24-19-17(13-1-3-15(29-13)22-5-9-27-10-6-22)20(25)21(26)18(19)14-2-4-16(30-14)23-7-11-28-12-8-23/h1-4,13,17H,5-12H2/p+1
InChIKeyPPGVUCOZHKOMBX-UHFFFAOYSA-O
XLogP1.73
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione (CID 59157079) is 4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione is O=C1C(O)=C(c2ccc(N3CCOCC3)s2)C(=O)C1C1C=CC(=[N+]2CCOCC2)S1.
What is the InChIKey of 4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is PPGVUCOZHKOMBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O5S2/c24-19-17(13-1-3-15(29-13)22-5-9-27-10-6-22)20(25)21(26)18(19)14-2-4-16(30-14)23-7-11-28-12-8-23/h1-4,13,17H,5-12H2/p+1.
What are the key properties of 4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 447.56 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 59157079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).