5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione

C37H22F2N4O2S2 — CID 164759387

About 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione

5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione (PubChem CID 164759387) has the molecular formula C37H22F2N4O2S2 and a molecular weight of 656.74 g/mol. Its IUPAC name is 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione.

Molecular Properties

• Compound Name: 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione
• PubChem CID: 164759387
• Molecular Formula: C37H22F2N4O2S2
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.12
• IUPAC Name: 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C37H22F2N4O2S2/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)37-24-6-4-3-5-23(24)36(46-37)25-15-16-30(32-31(25)41-47-42-32)40-33-34(44)26-17-28(38)29(39)18-27(26)35(33)45/h3-18H,1-2H3
• InChIKey: MRFUQSDYQBOZIV-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 75.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione?

The IUPAC name of 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione (CID 164759387) is 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione.

What is the SMILES notation for 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione?

The canonical SMILES for 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)c3ccccc23)cc1.

What is the InChIKey of 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione?

The InChIKey is MRFUQSDYQBOZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F2N4O2S2/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)37-24-6-4-3-5-23(24)36(46-37)25-15-16-30(32-31(25)41-47-42-32)40-33-34(44)26-17-28(38)29(39)18-27(26)35(33)45/h3-18H,1-2H3.

What are the key properties of 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione?

5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione has a molecular weight of 656.74 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).