ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H21N5O4S2 — CID 16876600

About ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 16876600) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 16876600
• Molecular Formula: C21H21N5O4S2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.10
• IUPAC Name: ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(OC)c4n23)nc1C
• InChI: InChI=1S/C21H21N5O4S2/c1-5-30-19(28)18-12(3)22-20(32-18)23-16(27)10-31-21-25-24-15-9-11(2)13-7-6-8-14(29-4)17(13)26(15)21/h6-9H,5,10H2,1-4H3,(H,22,23,27)
• InChIKey: YYDKKJIZZUXCSI-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 16876600) is ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(OC)c4n23)nc1C.

What is the InChIKey of ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is YYDKKJIZZUXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-5-30-19(28)18-12(3)22-20(32-18)23-16(27)10-31-21-25-24-15-9-11(2)13-7-6-8-14(29-4)17(13)26(15)21/h6-9H,5,10H2,1-4H3,(H,22,23,27).

What are the key properties of ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16876600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).