methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate

C27H22N4O5S2 — CID 46303753

About methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 46303753) has the molecular formula C27H22N4O5S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
• PubChem CID: 46303753
• Molecular Formula: C27H22N4O5S2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.10
• IUPAC Name: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)Sc1nnc2ccc3ccccc3n12
• InChI: InChI=1S/C27H22N4O5S2/c1-15(38-27-30-29-22-10-8-16-5-3-4-6-19(16)31(22)27)24(32)28-25-23(26(33)34-2)18(14-37-25)17-7-9-20-21(13-17)36-12-11-35-20/h3-10,13-15H,11-12H2,1-2H3,(H,28,32)
• InChIKey: BVUAQORCJPYILO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate (CID 46303753) is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)Sc1nnc2ccc3ccccc3n12.

What is the InChIKey of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?

The InChIKey is BVUAQORCJPYILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S2/c1-15(38-27-30-29-22-10-8-16-5-3-4-6-19(16)31(22)27)24(32)28-25-23(26(33)34-2)18(14-37-25)17-7-9-20-21(13-17)36-12-11-35-20/h3-10,13-15H,11-12H2,1-2H3,(H,28,32).

What are the key properties of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46303753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).