2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C17H18N2O6S — CID 120534137

About 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120534137) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
• PubChem CID: 120534137
• Molecular Formula: C17H18N2O6S
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.09
• IUPAC Name: 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
• SMILES: CNS(=O)(=O)c1cc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)c(C)o1
• InChI: InChI=1S/C17H18N2O6S/c1-10-13(7-15(25-10)26(23,24)18-2)16(20)19-8-11-5-3-4-6-12(11)14(9-19)17(21)22/h3-7,14,18H,8-9H2,1-2H3,(H,21,22)
• InChIKey: LYZUPZUAPHDFML-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?

The IUPAC name of 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120534137) is 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

What is the SMILES notation for 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?

The canonical SMILES for 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CNS(=O)(=O)c1cc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)c(C)o1.

What is the InChIKey of 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?

The InChIKey is LYZUPZUAPHDFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-10-13(7-15(25-10)26(23,24)18-2)16(20)19-8-11-5-3-4-6-12(11)14(9-19)17(21)22/h3-7,14,18H,8-9H2,1-2H3,(H,21,22).

What are the key properties of 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?

2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120534137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).