5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one

C14H8Cl2OS2 — CID 5236018

IUPAC5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
SMILESO=C1C(=Cc2ccc(Cl)cc2Cl)CSc2sccc21
InChIInChI=1S/C14H8Cl2OS2/c15-10-2-1-8(12(16)6-10)5-9-7-19-14-11(13(9)17)3-4-18-14/h1-6H,7H2
InChIKeyTZXQLPCAHPJSBS-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.43
Rot. Bonds1

About 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one

5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one (PubChem CID 5236018) has the molecular formula C14H8Cl2OS2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
PubChem CID5236018
Molecular FormulaC14H8Cl2OS2
Molecular Weight327.26 g/mol
Exact Mass325.94
IUPAC Name5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
SMILESO=C1C(=Cc2ccc(Cl)cc2Cl)CSc2sccc21
InChIInChI=1S/C14H8Cl2OS2/c15-10-2-1-8(12(16)6-10)5-9-7-19-14-11(13(9)17)3-4-18-14/h1-6H,7H2
InChIKeyTZXQLPCAHPJSBS-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one (CID 5236018) is 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one is O=C1C(=Cc2ccc(Cl)cc2Cl)CSc2sccc21.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one?
The InChIKey is TZXQLPCAHPJSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2OS2/c15-10-2-1-8(12(16)6-10)5-9-7-19-14-11(13(9)17)3-4-18-14/h1-6H,7H2.
What are the key properties of 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one?
5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one has a molecular weight of 327.26 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one is sourced from PubChem (CID 5236018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).