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

C36H21F2N5O2S2 — CID 164759068

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

5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione (PubChem CID 164759068) has the molecular formula C36H21F2N5O2S2 and a molecular weight of 657.73 g/mol. Its IUPAC name is 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione.

Molecular Properties

• Compound Name: 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione
• PubChem CID: 164759068
• Molecular Formula: C36H21F2N5O2S2
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.11
• IUPAC Name: 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C36H21F2N5O2S2/c1-18-7-11-20(12-8-18)43(21-13-9-19(2)10-14-21)36-23-6-4-3-5-22(23)35(46-36)31-30-29(41-47-42-30)28(17-39-31)40-32-33(44)24-15-26(37)27(38)16-25(24)34(32)45/h3-17H,1-2H3
• InChIKey: JUDOCVAWCVWVBG-UHFFFAOYSA-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

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione?

The IUPAC name of 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione (CID 164759068) is 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione.

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

The canonical SMILES for 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)c3ccccc23)cc1.

What is the InChIKey of 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione?

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

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

5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-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 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).