3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C37H28F3N5O2S2 — CID 164992556

About 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 164992556) has the molecular formula C37H28F3N5O2S2 and a molecular weight of 695.79 g/mol. Its IUPAC name is 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
• PubChem CID: 164992556
• Molecular Formula: C37H28F3N5O2S2
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.16
• IUPAC Name: 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C37H28F3N5O2S2/c1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)34(48-36)28-18-41-35(31-29(28)43-49-44-31)42-30-24-16-11-21(37(38,39)40)17-27(24)32(46)33(30)47/h3-10,12-15,18,21,24,27H,11,16-17H2,1-2H3/b42-30-
• InChIKey: CGYIDYHRTRZFRI-ZQXDMQSWSA-N
• XLogP: 9.87
• TPSA: 88.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The IUPAC name of 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 164992556) is 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

What is the SMILES notation for 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The canonical SMILES for 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The InChIKey is CGYIDYHRTRZFRI-ZQXDMQSWSA-N. The full InChI is InChI=1S/C37H28F3N5O2S2/c1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)34(48-36)28-18-41-35(31-29(28)43-49-44-31)42-30-24-16-11-21(37(38,39)40)17-27(24)32(46)33(30)47/h3-10,12-15,18,21,24,27H,11,16-17H2,1-2H3/b42-30-.

What are the key properties of 3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 695.79 g/mol, XLogP of 9.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 164992556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).