(2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one

C21H14O6S2 — CID 6247052

IUPAC(2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one
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/b3-1+,12-2+,19-13-
InChIKeyDRNUFORIKYUGHQ-SLIINJFWSA-N
MW426.47 g/mol
LogP3.37
Rot. Bonds3

About (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one

(2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 6247052) has the molecular formula C21H14O6S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one
PubChem CID6247052
Molecular FormulaC21H14O6S2
Molecular Weight426.47 g/mol
Exact Mass426.02
IUPAC Name(2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one
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/b3-1+,12-2+,19-13-
InChIKeyDRNUFORIKYUGHQ-SLIINJFWSA-N
XLogP3.37
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one (CID 6247052) is (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one is O=C1/C(=C/C=C/C=C/C2=C(O)c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is DRNUFORIKYUGHQ-SLIINJFWSA-N. 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/b3-1+,12-2+,19-13-.
What are the key properties of (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one?
(2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 426.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-5-(3-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)penta-2,4-dienylidene]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 6247052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).