(2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

C16H6Cl2O2S2 — CID 71242732

IUPAC(2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESO=C1/C(=C2\Sc3ccc(Cl)cc3C2=O)Sc2ccc(Cl)cc21
InChIInChI=1S/C16H6Cl2O2S2/c17-7-1-3-11-9(5-7)13(19)15(21-11)16-14(20)10-6-8(18)2-4-12(10)22-16/h1-6H/b16-15+
InChIKeyDWXBWTWOXXNGIW-FOCLMDBBSA-N
MW365.26 g/mol
LogP5.48
Rot. Bonds

About (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

(2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (PubChem CID 71242732) has the molecular formula C16H6Cl2O2S2 and a molecular weight of 365.26 g/mol. Its IUPAC name is (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
PubChem CID71242732
Molecular FormulaC16H6Cl2O2S2
Molecular Weight365.26 g/mol
Exact Mass363.92
IUPAC Name(2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESO=C1/C(=C2\Sc3ccc(Cl)cc3C2=O)Sc2ccc(Cl)cc21
InChIInChI=1S/C16H6Cl2O2S2/c17-7-1-3-11-9(5-7)13(19)15(21-11)16-14(20)10-6-8(18)2-4-12(10)22-16/h1-6H/b16-15+
InChIKeyDWXBWTWOXXNGIW-FOCLMDBBSA-N
XLogP5.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The IUPAC name of (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (CID 71242732) is (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is O=C1/C(=C2\Sc3ccc(Cl)cc3C2=O)Sc2ccc(Cl)cc21.
What is the InChIKey of (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The InChIKey is DWXBWTWOXXNGIW-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H6Cl2O2S2/c17-7-1-3-11-9(5-7)13(19)15(21-11)16-14(20)10-6-8(18)2-4-12(10)22-16/h1-6H/b16-15+.
What are the key properties of (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
(2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one has a molecular weight of 365.26 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 71242732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).