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

C16H16N2O5S2 — CID 120534079

IUPAC2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCNS(=O)(=O)c1csc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)c1
InChIInChI=1S/C16H16N2O5S2/c1-17-25(22,23)11-6-14(24-9-11)15(19)18-7-10-4-2-3-5-12(10)13(8-18)16(20)21/h2-6,9,13,17H,7-8H2,1H3,(H,20,21)
InChIKeyQOALKNFBVJLDOZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.48
Rot. Bonds4

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

2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120534079) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID120534079
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Name2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCNS(=O)(=O)c1csc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)c1
InChIInChI=1S/C16H16N2O5S2/c1-17-25(22,23)11-6-14(24-9-11)15(19)18-7-10-4-2-3-5-12(10)13(8-18)16(20)21/h2-6,9,13,17H,7-8H2,1H3,(H,20,21)
InChIKeyQOALKNFBVJLDOZ-UHFFFAOYSA-N
XLogP1.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534137
(3S)-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]piperidine-3-carboxylic acid
CID 120514157
2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262900
6-[4-(methylsulfamoyl)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514751
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534017
2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689236
2-(cyclopentylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262768
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
5-[2-(2-chlorophenyl)piperazine-1-carbonyl]-N-methylthiophene-3-sulfonamide
CID 120739064

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120534079) is 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CNS(=O)(=O)c1csc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)c1.
What is the InChIKey of 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is QOALKNFBVJLDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c1-17-25(22,23)11-6-14(24-9-11)15(19)18-7-10-4-2-3-5-12(10)13(8-18)16(20)21/h2-6,9,13,17H,7-8H2,1H3,(H,20,21).
What are the key properties of 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 380.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120534079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).