1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate

C21H13O6S2- — CID 18724761

IUPAC1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate
SMILESO=C1/C(=C\C=C\C=C\C2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H14O6S2/c22-20-14-8-4-6-10-16(14)28(24,25)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)29(19,26)27/h1-13,22H/p-1/b3-1+,12-2+,19-13+
InChIKeyDRNUFORIKYUGHQ-JPPIZABWSA-M
MW425.46 g/mol
LogP2.17
Rot. Bonds3

About 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate

1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate (PubChem CID 18724761) has the molecular formula C21H13O6S2- and a molecular weight of 425.46 g/mol. Its IUPAC name is 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate.

Molecular Properties

Compound Name1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate
PubChem CID18724761
Molecular FormulaC21H13O6S2-
Molecular Weight425.46 g/mol
Exact Mass425.02
IUPAC Name1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate
SMILESO=C1/C(=C\C=C\C=C\C2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H14O6S2/c22-20-14-8-4-6-10-16(14)28(24,25)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)29(19,26)27/h1-13,22H/p-1/b3-1+,12-2+,19-13+
InChIKeyDRNUFORIKYUGHQ-JPPIZABWSA-M
XLogP2.17
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate?
The IUPAC name of 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate (CID 18724761) is 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate.
What is the SMILES notation for 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate?
The canonical SMILES for 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate is O=C1/C(=C\C=C\C=C\C2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate?
The InChIKey is DRNUFORIKYUGHQ-JPPIZABWSA-M. The full InChI is InChI=1S/C21H14O6S2/c22-20-14-8-4-6-10-16(14)28(24,25)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)29(19,26)27/h1-13,22H/p-1/b3-1+,12-2+,19-13+.
What are the key properties of 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate?
1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate has a molecular weight of 425.46 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(1E,3E,5E)-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate is sourced from PubChem (CID 18724761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).