ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate

C23H24N4O3S2 — CID 46300810

About ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate (PubChem CID 46300810) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate
• PubChem CID: 46300810
• Molecular Formula: C23H24N4O3S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.13
• IUPAC Name: ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2nnc3ccc4ccccc4n23)sc(C)c1C
• InChI: InChI=1S/C23H24N4O3S2/c1-5-17(20(28)24-21-19(22(29)30-6-2)13(3)14(4)31-21)32-23-26-25-18-12-11-15-9-7-8-10-16(15)27(18)23/h7-12,17H,5-6H2,1-4H3,(H,24,28)
• InChIKey: RVCPNZBPTFULRF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate (CID 46300810) is ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2nnc3ccc4ccccc4n23)sc(C)c1C.

What is the InChIKey of ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate?

The InChIKey is RVCPNZBPTFULRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-5-17(20(28)24-21-19(22(29)30-6-2)13(3)14(4)31-21)32-23-26-25-18-12-11-15-9-7-8-10-16(15)27(18)23/h7-12,17H,5-6H2,1-4H3,(H,24,28).

What are the key properties of ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate?

ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46300810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).