4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C30H12F2N4S6 — CID 177079587

About 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 177079587) has the molecular formula C30H12F2N4S6 and a molecular weight of 658.85 g/mol. Its IUPAC name is 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 177079587
• Molecular Formula: C30H12F2N4S6
• Molecular Weight: 658.85 g/mol
• Exact Mass: 657.94
• IUPAC Name: 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: Fc1ccc(-c2ccc(-c3cc4cc5sc(-c6ccc(-c7ccc(F)c8nsnc78)s6)cc5cc4s3)s2)c2nsnc12
• InChI: InChI=1S/C30H12F2N4S6/c31-17-3-1-15(27-29(17)35-41-33-27)19-5-7-21(37-19)25-11-13-9-24-14(10-23(13)39-25)12-26(40-24)22-8-6-20(38-22)16-2-4-18(32)30-28(16)34-42-36-30/h1-12H
• InChIKey: OSMFHTICOUFYBA-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 51.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 177079587) is 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is Fc1ccc(-c2ccc(-c3cc4cc5sc(-c6ccc(-c7ccc(F)c8nsnc78)s6)cc5cc4s3)s2)c2nsnc12.

What is the InChIKey of 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is OSMFHTICOUFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F2N4S6/c31-17-3-1-15(27-29(17)35-41-33-27)19-5-7-21(37-19)25-11-13-9-24-14(10-23(13)39-25)12-26(40-24)22-8-6-20(38-22)16-2-4-18(32)30-28(16)34-42-36-30/h1-12H.

What are the key properties of 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 658.85 g/mol, XLogP of 11.19, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-7-[5-[2-[5-(4-fluoro-2,1,3-benzothiadiazol-7-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 177079587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).