[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C32H25ClN6O5S — CID 166352058

About [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 166352058) has the molecular formula C32H25ClN6O5S and a molecular weight of 641.11 g/mol. Its IUPAC name is [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 166352058
• Molecular Formula: C32H25ClN6O5S
• Molecular Weight: 641.11 g/mol
• Exact Mass: 640.13
• IUPAC Name: [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• SMILES: CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)c4cc(-c5cc(C)sc5C)nc5onc(C)c45)nnc23)cc1
• InChI: InChI=1S/C32H25ClN6O5S/c1-5-42-21-9-7-20(8-10-21)38-30(40)22-11-6-19(33)13-26(22)39-27(35-36-32(38)39)15-43-31(41)24-14-25(23-12-16(2)45-18(23)4)34-29-28(24)17(3)37-44-29/h6-14H,5,15H2,1-4H3
• InChIKey: IWEJRYQXJPSNHQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 126.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.11
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 166352058) is [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)c4cc(-c5cc(C)sc5C)nc5onc(C)c45)nnc23)cc1.

What is the InChIKey of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is IWEJRYQXJPSNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN6O5S/c1-5-42-21-9-7-20(8-10-21)38-30(40)22-11-6-19(33)13-26(22)39-27(35-36-32(38)39)15-43-31(41)24-14-25(23-12-16(2)45-18(23)4)34-29-28(24)17(3)37-44-29/h6-14H,5,15H2,1-4H3.

What are the key properties of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 641.11 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 166352058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).