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

C32H19F2N5O2S2 — CID 164759245

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

5,7-difluoro-3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione (PubChem CID 164759245) has the molecular formula C32H19F2N5O2S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is 5,7-difluoro-3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione.

Molecular Properties

• Compound Name: 5,7-difluoro-3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione
• PubChem CID: 164759245
• Molecular Formula: C32H19F2N5O2S2
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.09
• IUPAC Name: 5,7-difluoro-3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)s2)cc1
• InChI: InChI=1S/C32H19F2N5O2S2/c1-16-3-7-19(8-4-16)39(20-9-5-17(2)6-10-20)25-12-11-24(42-25)29-30-28(37-43-38-30)23(15-35-29)36-27-21-13-18(33)14-22(34)26(21)31(40)32(27)41/h3-15H,1-2H3/b36-27-
• InChIKey: OAJDHZIZOCJNQC-RLANJUCJSA-N
• XLogP: 7.16
• TPSA: 88.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	7.16
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-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione?

The IUPAC name of 5,7-difluoro-3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione (CID 164759245) is 5,7-difluoro-3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione.

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

The canonical SMILES for 5,7-difluoro-3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)s2)cc1.

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

The InChIKey is OAJDHZIZOCJNQC-RLANJUCJSA-N. The full InChI is InChI=1S/C32H19F2N5O2S2/c1-16-3-7-19(8-4-16)39(20-9-5-17(2)6-10-20)25-12-11-24(42-25)29-30-28(37-43-38-30)23(15-35-29)36-27-21-13-18(33)14-22(34)26(21)31(40)32(27)41/h3-15H,1-2H3/b36-27-.

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

5,7-difluoro-3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione has a molecular weight of 607.67 g/mol, XLogP of 7.16, 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-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,2-dione is sourced from PubChem (CID 164759245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).