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

C21H21NO4S — CID 56639309

IUPAC(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C21H21NO4S/c1-14(13-27-21(26)15-7-3-2-4-8-15)19(23)22-12-17-10-6-5-9-16(17)11-18(22)20(24)25/h2-10,14,18H,11-13H2,1H3,(H,24,25)/t14?,18-/m0/s1
InChIKeyCHKWLKYLLOEVHG-IBYPIGCZSA-N
MW383.47 g/mol
LogP3.23
Rot. Bonds5

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

(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 56639309) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID56639309
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C21H21NO4S/c1-14(13-27-21(26)15-7-3-2-4-8-15)19(23)22-12-17-10-6-5-9-16(17)11-18(22)20(24)25/h2-10,14,18H,11-13H2,1H3,(H,24,25)/t14?,18-/m0/s1
InChIKeyCHKWLKYLLOEVHG-IBYPIGCZSA-N
XLogP3.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-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

Related Compounds

(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195802
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
(3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13322094
ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 56639309) is (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(CSC(=O)c1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CHKWLKYLLOEVHG-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-14(13-27-21(26)15-7-3-2-4-8-15)19(23)22-12-17-10-6-5-9-16(17)11-18(22)20(24)25/h2-10,14,18H,11-13H2,1H3,(H,24,25)/t14?,18-/m0/s1.
What are the key properties of (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 56639309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).