2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C14H19NO5S — CID 104557728

IUPAC2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCOCCS(=O)(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C14H19NO5S/c1-2-20-8-9-21(18,19)15-7-6-12-11(10-15)4-3-5-13(12)14(16)17/h3-5H,2,6-10H2,1H3,(H,16,17)
InChIKeyANZAZUMPPZIXKI-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.11
Rot. Bonds6

About 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557728) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557728
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCOCCS(=O)(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C14H19NO5S/c1-2-20-8-9-21(18,19)15-7-6-12-11(10-15)4-3-5-13(12)14(16)17/h3-5H,2,6-10H2,1H3,(H,16,17)
InChIKeyANZAZUMPPZIXKI-UHFFFAOYSA-N
XLogP1.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557729
2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 55014169
2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559511
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
CID 55154595
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557728) is 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCOCCS(=O)(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is ANZAZUMPPZIXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-20-8-9-21(18,19)15-7-6-12-11(10-15)4-3-5-13(12)14(16)17/h3-5H,2,6-10H2,1H3,(H,16,17).
What are the key properties of 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).