(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate

C14H11ClO4S2 — CID 4311185

IUPAC(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate
SMILESO=C(OC1CCS(=O)(=O)c2sccc21)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClO4S2/c15-10-3-1-9(2-4-10)13(16)19-12-6-8-21(17,18)14-11(12)5-7-20-14/h1-5,7,12H,6,8H2
InChIKeyFYUXQRCYLXIXGK-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.48
Rot. Bonds2

About (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate

(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate (PubChem CID 4311185) has the molecular formula C14H11ClO4S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate
PubChem CID4311185
Molecular FormulaC14H11ClO4S2
Molecular Weight342.83 g/mol
Exact Mass341.98
IUPAC Name(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate
SMILESO=C(OC1CCS(=O)(=O)c2sccc21)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClO4S2/c15-10-3-1-9(2-4-10)13(16)19-12-6-8-21(17,18)14-11(12)5-7-20-14/h1-5,7,12H,6,8H2
InChIKeyFYUXQRCYLXIXGK-UHFFFAOYSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate 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 (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate?
The IUPAC name of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate (CID 4311185) is (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate.
What is the SMILES notation for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate?
The canonical SMILES for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate is O=C(OC1CCS(=O)(=O)c2sccc21)c1ccc(Cl)cc1.
What is the InChIKey of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate?
The InChIKey is FYUXQRCYLXIXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S2/c15-10-3-1-9(2-4-10)13(16)19-12-6-8-21(17,18)14-11(12)5-7-20-14/h1-5,7,12H,6,8H2.
What are the key properties of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate?
(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate has a molecular weight of 342.83 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate is sourced from PubChem (CID 4311185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).