ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H21N5O3S2 — CID 4819638

About ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4819638) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 4819638
• Molecular Formula: C23H21N5O3S2
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.11
• IUPAC Name: ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C(C)Sc3nnc4cc(C)c5ccccc5n34)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H21N5O3S2/c1-5-31-22(30)18-12(3)17-20(29)24-19(25-21(17)33-18)13(4)32-23-27-26-16-10-11(2)14-8-6-7-9-15(14)28(16)23/h6-10,13H,5H2,1-4H3,(H,24,25,29)
• InChIKey: WDUZXHVQZSSMBF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 4819638) is ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)Sc3nnc4cc(C)c5ccccc5n34)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is WDUZXHVQZSSMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-5-31-22(30)18-12(3)17-20(29)24-19(25-21(17)33-18)13(4)32-23-27-26-16-10-11(2)14-8-6-7-9-15(14)28(16)23/h6-10,13H,5H2,1-4H3,(H,24,25,29).

What are the key properties of ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 479.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4819638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).