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

C14H9BrOS2 — CID 1488878

IUPAC(5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
SMILESO=C1/C(=C/c2cccc(Br)c2)CSc2sccc21
InChIInChI=1S/C14H9BrOS2/c15-11-3-1-2-9(7-11)6-10-8-18-14-12(13(10)16)4-5-17-14/h1-7H,8H2/b10-6+
InChIKeyQKPWTEZXHITEDD-UXBLZVDNSA-N
MW337.26 g/mol
LogP4.88
Rot. Bonds1

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

(5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one (PubChem CID 1488878) has the molecular formula C14H9BrOS2 and a molecular weight of 337.26 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
PubChem CID1488878
Molecular FormulaC14H9BrOS2
Molecular Weight337.26 g/mol
Exact Mass335.93
IUPAC Name(5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
SMILESO=C1/C(=C/c2cccc(Br)c2)CSc2sccc21
InChIInChI=1S/C14H9BrOS2/c15-11-3-1-2-9(7-11)6-10-8-18-14-12(13(10)16)4-5-17-14/h1-7H,8H2/b10-6+
InChIKeyQKPWTEZXHITEDD-UXBLZVDNSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one 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 (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one (CID 1488878) is (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one is O=C1/C(=C/c2cccc(Br)c2)CSc2sccc21.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one?
The InChIKey is QKPWTEZXHITEDD-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H9BrOS2/c15-11-3-1-2-9(7-11)6-10-8-18-14-12(13(10)16)4-5-17-14/h1-7H,8H2/b10-6+.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one?
(5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one has a molecular weight of 337.26 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one is sourced from PubChem (CID 1488878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).