4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione

C21H23N2O5S2+ — CID 91118274

IUPAC4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione
SMILESO=C1C(=C2C=CC(=[N+]3CCOCC3)S2)C(=O)C(c2ccc(N3CCOCC3)s2)C1O
InChIInChI=1S/C21H23N2O5S2/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/h1-4,17,20,25H,5-12H2/q+1
InChIKeyLWSGAPSJVHPTLB-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.18
Rot. Bonds2

About 4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione

4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione (PubChem CID 91118274) 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-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione
PubChem CID91118274
Molecular FormulaC21H23N2O5S2+
Molecular Weight447.56 g/mol
Exact Mass447.10
IUPAC Name4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione
SMILESO=C1C(=C2C=CC(=[N+]3CCOCC3)S2)C(=O)C(c2ccc(N3CCOCC3)s2)C1O
InChIInChI=1S/C21H23N2O5S2/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/h1-4,17,20,25H,5-12H2/q+1
InChIKeyLWSGAPSJVHPTLB-UHFFFAOYSA-N
XLogP1.18
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione?
The IUPAC name of 4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione (CID 91118274) is 4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione?
The canonical SMILES for 4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione is O=C1C(=C2C=CC(=[N+]3CCOCC3)S2)C(=O)C(c2ccc(N3CCOCC3)s2)C1O.
What is the InChIKey of 4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione?
The InChIKey is LWSGAPSJVHPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O5S2/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/h1-4,17,20,25H,5-12H2/q+1.
What are the key properties of 4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione?
4-hydroxy-2-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione has a molecular weight of 447.56 g/mol, XLogP of 1.18, 2 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-ylidenethiophen-2-ylidene)-5-(5-morpholin-4-ylthiophen-2-yl)cyclopentane-1,3-dione is sourced from PubChem (CID 91118274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).