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

C36H21F2N5O2S2 — CID 164758935

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

5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione (PubChem CID 164758935) has the molecular formula C36H21F2N5O2S2 and a molecular weight of 657.73 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione
• PubChem CID: 164758935
• Molecular Formula: C36H21F2N5O2S2
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.11
• IUPAC Name: 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C36H21F2N5O2S2/c1-18-7-11-21(12-8-18)43(22-13-9-19(2)10-14-22)36-24-6-4-3-5-23(24)34(46-36)26-17-39-35(31-29(26)41-47-42-31)40-30-25-15-20(37)16-27(38)28(25)32(44)33(30)45/h3-17H,1-2H3/b40-30-
• InChIKey: COMCPYNSLUXUDP-DFGGBBJBSA-N
• XLogP: 8.31
• TPSA: 88.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-[1,2,5]thiadiazolo[3,4-c]pyridin-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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione (CID 164758935) is 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-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]-[1,2,5]thiadiazolo[3,4-c]pyridin-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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione?

The InChIKey is COMCPYNSLUXUDP-DFGGBBJBSA-N. The full InChI is InChI=1S/C36H21F2N5O2S2/c1-18-7-11-21(12-8-18)43(22-13-9-19(2)10-14-22)36-24-6-4-3-5-23(24)34(46-36)26-17-39-35(31-29(26)41-47-42-31)40-30-25-15-20(37)16-27(38)28(25)32(44)33(30)45/h3-17H,1-2H3/b40-30-.

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

5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione has a molecular weight of 657.73 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione is sourced from PubChem (CID 164758935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).