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

C33H20F3N5O2S2 — CID 164759608

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

3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759608) has the molecular formula C33H20F3N5O2S2 and a molecular weight of 639.68 g/mol. Its IUPAC name is 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• PubChem CID: 164759608
• Molecular Formula: C33H20F3N5O2S2
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.10
• IUPAC Name: 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)s2)cc1
• InChI: InChI=1S/C33H20F3N5O2S2/c1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)24-16-37-32(29-27(24)39-45-40-29)38-28-22-12-7-19(33(34,35)36)15-23(22)30(42)31(28)43/h3-16H,1-2H3/b38-28-
• InChIKey: FSTAJTSGIGGOSD-AWYAZMPSSA-N
• XLogP: 7.90
• TPSA: 88.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	7.90
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 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The IUPAC name of 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164759608) is 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

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

The canonical SMILES for 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)s2)cc1.

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

The InChIKey is FSTAJTSGIGGOSD-AWYAZMPSSA-N. The full InChI is InChI=1S/C33H20F3N5O2S2/c1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)24-16-37-32(29-27(24)39-45-40-29)38-28-22-12-7-19(33(34,35)36)15-23(22)30(42)31(28)43/h3-16H,1-2H3/b38-28-.

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

3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 639.68 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).