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

C32H19F2N5O2S2 — CID 164759066

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

5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione (PubChem CID 164759066) has the molecular formula C32H19F2N5O2S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione
• PubChem CID: 164759066
• Molecular Formula: C32H19F2N5O2S2
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.09
• IUPAC Name: 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)s2)cc1
• InChI: InChI=1S/C32H19F2N5O2S2/c1-16-3-7-18(8-4-16)39(19-9-5-17(2)6-10-19)26-12-11-25(42-26)28-29-27(37-43-38-29)24(15-35-28)36-30-31(40)20-13-22(33)23(34)14-21(20)32(30)41/h3-15H,1-2H3
• InChIKey: QRSCJFGCZOOPSI-UHFFFAOYSA-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

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione (CID 164759066) is 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)s2)cc1.

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

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

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

5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-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 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).