4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole

C22H8F2N4S4 — CID 177079580

IUPAC4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole
SMILESFc1ccc(-c2cc3cc4sc(-c5ccc(F)c6nsnc56)cc4cc3s2)c2nsnc12
InChIInChI=1S/C22H8F2N4S4/c23-13-3-1-11(19-21(13)27-31-25-19)17-7-9-5-16-10(6-15(9)29-17)8-18(30-16)12-2-4-14(24)22-20(12)26-32-28-22/h1-8H
InChIKeyXEMRBLSWTIQUMF-UHFFFAOYSA-N
MW494.60 g/mol
LogP7.74
Rot. Bonds2

About 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole

4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole (PubChem CID 177079580) has the molecular formula C22H8F2N4S4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole
PubChem CID177079580
Molecular FormulaC22H8F2N4S4
Molecular Weight494.60 g/mol
Exact Mass493.96
IUPAC Name4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole
SMILESFc1ccc(-c2cc3cc4sc(-c5ccc(F)c6nsnc56)cc4cc3s2)c2nsnc12
InChIInChI=1S/C22H8F2N4S4/c23-13-3-1-11(19-21(13)27-31-25-19)17-7-9-5-16-10(6-15(9)29-17)8-18(30-16)12-2-4-14(24)22-20(12)26-32-28-22/h1-8H
InChIKeyXEMRBLSWTIQUMF-UHFFFAOYSA-N
XLogP7.74
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole 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 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole (CID 177079580) is 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole is Fc1ccc(-c2cc3cc4sc(-c5ccc(F)c6nsnc56)cc4cc3s2)c2nsnc12.
What is the InChIKey of 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole?
The InChIKey is XEMRBLSWTIQUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F2N4S4/c23-13-3-1-11(19-21(13)27-31-25-19)17-7-9-5-16-10(6-15(9)29-17)8-18(30-16)12-2-4-14(24)22-20(12)26-32-28-22/h1-8H.
What are the key properties of 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole?
4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole has a molecular weight of 494.60 g/mol, XLogP of 7.74, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-[2-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 177079580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).