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

C37H22N6O2S3 — CID 164759223

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

2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione (PubChem CID 164759223) has the molecular formula C37H22N6O2S3 and a molecular weight of 678.82 g/mol. Its IUPAC name is 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione
• PubChem CID: 164759223
• Molecular Formula: C37H22N6O2S3
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.10
• IUPAC Name: 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=c5c(=O)c6ccccc6c5=O)c5nsnc54)c4nsnc34)s2)cc1
• InChI: InChI=1S/C37H22N6O2S3/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)30-16-15-29(46-30)27-17-25-26(31-33(27)41-47-39-31)18-28(34-32(25)40-48-42-34)38-35-36(44)23-5-3-4-6-24(23)37(35)45/h3-18H,1-2H3
• InChIKey: VOFPIMAFPJKMPC-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 101.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?

The IUPAC name of 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione (CID 164759223) is 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione.

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

The canonical SMILES for 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=c5c(=O)c6ccccc6c5=O)c5nsnc54)c4nsnc34)s2)cc1.

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

The InChIKey is VOFPIMAFPJKMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N6O2S3/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)30-16-15-29(46-30)27-17-25-26(31-33(27)41-47-39-31)18-28(34-32(25)40-48-42-34)38-35-36(44)23-5-3-4-6-24(23)37(35)45/h3-18H,1-2H3.

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

2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione has a molecular weight of 678.82 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).