methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate

C24H26N4O3S2 — CID 46304225

About methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 46304225) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 46304225
• Molecular Formula: C24H26N4O3S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.14
• IUPAC Name: methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCC(Sc1nnc2cc(C)c3cccc(C)c3n12)C(=O)Nc1sc(C)c(C)c1C(=O)OC
• InChI: InChI=1S/C24H26N4O3S2/c1-7-17(21(29)25-22-19(23(30)31-6)14(4)15(5)32-22)33-24-27-26-18-11-13(3)16-10-8-9-12(2)20(16)28(18)24/h8-11,17H,7H2,1-6H3,(H,25,29)
• InChIKey: LJQXZZWHEKZFEI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 46304225) is methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate is CCC(Sc1nnc2cc(C)c3cccc(C)c3n12)C(=O)Nc1sc(C)c(C)c1C(=O)OC.

What is the InChIKey of methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is LJQXZZWHEKZFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-7-17(21(29)25-22-19(23(30)31-6)14(4)15(5)32-22)33-24-27-26-18-11-13(3)16-10-8-9-12(2)20(16)28(18)24/h8-11,17H,7H2,1-6H3,(H,25,29).

What are the key properties of methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 46304225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).