2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H19NO4S — CID 12883918

IUPAC2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C16H19NO4S/c1-10(9-22-11(2)18)15(19)17-8-13-6-4-3-5-12(13)7-14(17)16(20)21/h3-6,10,14H,7-9H2,1-2H3,(H,20,21)
InChIKeyJOXYJWCHVDBFQT-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.94
Rot. Bonds4

About 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 12883918) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID12883918
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C16H19NO4S/c1-10(9-22-11(2)18)15(19)17-8-13-6-4-3-5-12(13)7-14(17)16(20)21/h3-6,10,14H,7-9H2,1-2H3,(H,20,21)
InChIKeyJOXYJWCHVDBFQT-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 12883918) is 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(=O)SCC(C)C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JOXYJWCHVDBFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10(9-22-11(2)18)15(19)17-8-13-6-4-3-5-12(13)7-14(17)16(20)21/h3-6,10,14H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 12883918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).