4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate

C21H22N2O5S2 — CID 59157078

IUPAC4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate
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
InChIKeyPPGVUCOZHKOMBX-UHFFFAOYSA-N
MW446.55 g/mol
LogP0.54
Rot. Bonds3

About 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate

4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate (PubChem CID 59157078) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate
PubChem CID59157078
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate
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
InChIKeyPPGVUCOZHKOMBX-UHFFFAOYSA-N
XLogP0.54
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.54
H-Bond Donors ≤ 50
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-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate?
The IUPAC name of 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate (CID 59157078) is 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate.
What is the SMILES notation for 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate?
The canonical SMILES for 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate is O=C1C([O-])=C(c2ccc(N3CCOCC3)s2)C(=O)C1C1C=CC(=[N+]2CCOCC2)S1.
What is the InChIKey of 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate?
The InChIKey is PPGVUCOZHKOMBX-UHFFFAOYSA-N. 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.
What are the key properties of 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate?
4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate has a molecular weight of 446.55 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-morpholin-4-ium-4-ylidene-2H-thiophen-2-yl)-2-(5-morpholin-4-ylthiophen-2-yl)-3,5-dioxocyclopenten-1-olate is sourced from PubChem (CID 59157078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).