[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

C24H24N2O6S2 — CID 23907300

About [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 23907300) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

• Compound Name: [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
• PubChem CID: 23907300
• Molecular Formula: C24H24N2O6S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.11
• IUPAC Name: [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
• SMILES: COc1ccc(NC(=O)COC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2cccs2)cc1
• InChI: InChI=1S/C24H24N2O6S2/c1-31-19-10-8-18(9-11-19)25-22(27)16-32-23(28)15-21-20-6-3-2-5-17(20)12-13-26(21)34(29,30)24-7-4-14-33-24/h2-11,14,21H,12-13,15-16H2,1H3,(H,25,27)
• InChIKey: VWHDXEUUXPKXCP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 23907300) is [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is COc1ccc(NC(=O)COC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2cccs2)cc1.

What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The InChIKey is VWHDXEUUXPKXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c1-31-19-10-8-18(9-11-19)25-22(27)16-32-23(28)15-21-20-6-3-2-5-17(20)12-13-26(21)34(29,30)24-7-4-14-33-24/h2-11,14,21H,12-13,15-16H2,1H3,(H,25,27).

What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 500.60 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 23907300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).