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

C38H23F3N4O2S2 — CID 164759448

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

3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759448) has the molecular formula C38H23F3N4O2S2 and a molecular weight of 688.76 g/mol. Its IUPAC name is 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• PubChem CID: 164759448
• Molecular Formula: C38H23F3N4O2S2
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.12
• IUPAC Name: 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C38H23F3N4O2S2/c1-20-7-12-23(13-8-20)45(24-14-9-21(2)10-15-24)37-27-6-4-3-5-26(27)36(48-37)28-17-18-30(33-31(28)43-49-44-33)42-32-25-16-11-22(38(39,40)41)19-29(25)34(46)35(32)47/h3-19H,1-2H3/b42-32-
• InChIKey: GNNPCSKESYJWJR-LNVYXVJNSA-N
• XLogP: 9.66
• TPSA: 75.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	9.66
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 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The IUPAC name of 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164759448) is 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

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

The canonical SMILES for 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)c3ccccc23)cc1.

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

The InChIKey is GNNPCSKESYJWJR-LNVYXVJNSA-N. The full InChI is InChI=1S/C38H23F3N4O2S2/c1-20-7-12-23(13-8-20)45(24-14-9-21(2)10-15-24)37-27-6-4-3-5-26(27)36(48-37)28-17-18-30(33-31(28)43-49-44-33)42-32-25-16-11-22(38(39,40)41)19-29(25)34(46)35(32)47/h3-19H,1-2H3/b42-32-.

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

3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 688.76 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).