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

C21H13O4S2- — CID 20582271

IUPAC2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate
SMILESO=C1/C(=C\C=C\C=C\C2=C([O-])c3ccccc3S2=O)S(=O)c2ccccc21
InChIInChI=1S/C21H14O4S2/c22-20-14-8-4-6-10-16(14)26(24)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)27(19)25/h1-13,22H/p-1/b3-1+,12-2+,19-13+
InChIKeyUZAHHTDKQAZYHK-JPPIZABWSA-M
MW393.47 g/mol
LogP2.84
Rot. Bonds3

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

2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate (PubChem CID 20582271) has the molecular formula C21H13O4S2- and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate.

Molecular Properties

Compound Name2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate
PubChem CID20582271
Molecular FormulaC21H13O4S2-
Molecular Weight393.47 g/mol
Exact Mass393.03
IUPAC Name2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate
SMILESO=C1/C(=C\C=C\C=C\C2=C([O-])c3ccccc3S2=O)S(=O)c2ccccc21
InChIInChI=1S/C21H14O4S2/c22-20-14-8-4-6-10-16(14)26(24)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)27(19)25/h1-13,22H/p-1/b3-1+,12-2+,19-13+
InChIKeyUZAHHTDKQAZYHK-JPPIZABWSA-M
XLogP2.84
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate?
The IUPAC name of 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate (CID 20582271) is 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate.
What is the SMILES notation for 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate?
The canonical SMILES for 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate is O=C1/C(=C\C=C\C=C\C2=C([O-])c3ccccc3S2=O)S(=O)c2ccccc21.
What is the InChIKey of 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate?
The InChIKey is UZAHHTDKQAZYHK-JPPIZABWSA-M. The full InChI is InChI=1S/C21H14O4S2/c22-20-14-8-4-6-10-16(14)26(24)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)27(19)25/h1-13,22H/p-1/b3-1+,12-2+,19-13+.
What are the key properties of 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate?
2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate has a molecular weight of 393.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E)-5-(1,3-dioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-oxo-1-benzothiophen-3-olate is sourced from PubChem (CID 20582271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).