ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C22H20N6O4S — CID 55753426

About ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55753426) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 55753426
• Molecular Formula: C22H20N6O4S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.13
• IUPAC Name: ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2ncn(Cc3nnc4n(C)c(=O)c5cc(C)ccc5n34)c(=O)c2c1C
• InChI: InChI=1S/C22H20N6O4S/c1-5-32-21(31)17-12(3)16-18(33-17)23-10-27(20(16)30)9-15-24-25-22-26(4)19(29)13-8-11(2)6-7-14(13)28(15)22/h6-8,10H,5,9H2,1-4H3
• InChIKey: RYXLVASLNDRXAX-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 113.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55753426) is ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(Cc3nnc4n(C)c(=O)c5cc(C)ccc5n34)c(=O)c2c1C.

What is the InChIKey of ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is RYXLVASLNDRXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-5-32-21(31)17-12(3)16-18(33-17)23-10-27(20(16)30)9-15-24-25-22-26(4)19(29)13-8-11(2)6-7-14(13)28(15)22/h6-8,10H,5,9H2,1-4H3.

What are the key properties of ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55753426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).