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

C37H22F2N4O2S2 — CID 164758960

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

5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione (PubChem CID 164758960) has the molecular formula C37H22F2N4O2S2 and a molecular weight of 656.74 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione.

Molecular Properties

• Compound Name: 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione
• PubChem CID: 164758960
• Molecular Formula: C37H22F2N4O2S2
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.12
• IUPAC Name: 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C37H22F2N4O2S2/c1-19-7-11-22(12-8-19)43(23-13-9-20(2)10-14-23)37-25-6-4-3-5-24(25)36(46-37)26-15-16-29(33-31(26)41-47-42-33)40-32-27-17-21(38)18-28(39)30(27)34(44)35(32)45/h3-18H,1-2H3/b40-32-
• InChIKey: FGLTYTLVFCLFGB-KCFYYHDHSA-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

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione (CID 164758960) is 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione.

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

The canonical SMILES for 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)c3ccccc23)cc1.

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

The InChIKey is FGLTYTLVFCLFGB-KCFYYHDHSA-N. The full InChI is InChI=1S/C37H22F2N4O2S2/c1-19-7-11-22(12-8-19)43(23-13-9-20(2)10-14-23)37-25-6-4-3-5-24(25)36(46-37)26-15-16-29(33-31(26)41-47-42-33)40-32-27-17-21(38)18-28(39)30(27)34(44)35(32)45/h3-18H,1-2H3/b40-32-.

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

5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-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 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione is sourced from PubChem (CID 164758960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).