3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C41H30N6O2S3 — CID 164992557

About 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 164992557) has the molecular formula C41H30N6O2S3 and a molecular weight of 734.93 g/mol. Its IUPAC name is 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
• PubChem CID: 164992557
• Molecular Formula: C41H30N6O2S3
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.16
• IUPAC Name: 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(/N=C5\C(=O)C(=O)C6CCCCC56)c5nsnc54)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C41H30N6O2S3/c1-21-11-15-23(16-12-21)47(24-17-13-22(2)14-18-24)41-28-10-6-5-9-27(28)40(50-41)31-19-29-30(33-35(31)45-51-43-33)20-32(37-34(29)44-52-46-37)42-36-25-7-3-4-8-26(25)38(48)39(36)49/h5-6,9-20,25-26H,3-4,7-8H2,1-2H3/b42-36-
• InChIKey: MFXQKCQWPAUXLY-HCXVLTECSA-N
• XLogP: 10.85
• TPSA: 101.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The IUPAC name of 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 164992557) is 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

What is the SMILES notation for 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The canonical SMILES for 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(/N=C5\C(=O)C(=O)C6CCCCC56)c5nsnc54)c4nsnc34)c3ccccc23)cc1.

What is the InChIKey of 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

The InChIKey is MFXQKCQWPAUXLY-HCXVLTECSA-N. The full InChI is InChI=1S/C41H30N6O2S3/c1-21-11-15-23(16-12-21)47(24-17-13-22(2)14-18-24)41-28-10-6-5-9-27(28)40(50-41)31-19-29-30(33-35(31)45-51-43-33)20-32(37-34(29)44-52-46-37)42-36-25-7-3-4-8-26(25)38(48)39(36)49/h5-6,9-20,25-26H,3-4,7-8H2,1-2H3/b42-36-.

What are the key properties of 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?

3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 734.93 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 164992557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).