6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one

C23H20N4O4S — CID 171059358

About 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one

6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 171059358) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

• Compound Name: 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
• PubChem CID: 171059358
• Molecular Formula: C23H20N4O4S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.12
• IUPAC Name: 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
• SMILES: COc1cc2cc3c(c(-c4ccc(N(C)c5nnc(C)s5)nc4)c2cc1OC)C(=O)OC3
• InChI: InChI=1S/C23H20N4O4S/c1-12-25-26-23(32-12)27(2)19-6-5-13(10-24-19)20-16-9-18(30-4)17(29-3)8-14(16)7-15-11-31-22(28)21(15)20/h5-10H,11H2,1-4H3
• InChIKey: XUMXWRCOSAYTHH-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 86.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?

The IUPAC name of 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one (CID 171059358) is 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one.

What is the SMILES notation for 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?

The canonical SMILES for 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4ccc(N(C)c5nnc(C)s5)nc4)c2cc1OC)C(=O)OC3.

What is the InChIKey of 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?

The InChIKey is XUMXWRCOSAYTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-12-25-26-23(32-12)27(2)19-6-5-13(10-24-19)20-16-9-18(30-4)17(29-3)8-14(16)7-15-11-31-22(28)21(15)20/h5-10H,11H2,1-4H3.

What are the key properties of 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?

6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 448.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 171059358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).