2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C14H17NO3S — CID 12942866

IUPAC2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(CS)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-11-5-3-2-4-10(11)6-12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)
InChIKeyGDGPVPYTXHNOSO-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.59
Rot. Bonds3

About 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 12942866) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID12942866
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(CS)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-11-5-3-2-4-10(11)6-12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)
InChIKeyGDGPVPYTXHNOSO-UHFFFAOYSA-N
XLogP1.59
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 12942866) is 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(CS)C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GDGPVPYTXHNOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-11-5-3-2-4-10(11)6-12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 12942866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).