5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid

C21H20N2O4S — CID 163305439

IUPAC5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N3CCc4cc(SC)ccc4C3)c2C(=O)O)cc1
InChIInChI=1S/C21H20N2O4S/c1-26-16-6-3-13(4-7-16)19-18(21(24)25)20(22-27-19)23-10-9-14-11-17(28-2)8-5-15(14)12-23/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyMPFUQFCZJHIXLW-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.33
Rot. Bonds5

About 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid

5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid (PubChem CID 163305439) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid
PubChem CID163305439
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N3CCc4cc(SC)ccc4C3)c2C(=O)O)cc1
InChIInChI=1S/C21H20N2O4S/c1-26-16-6-3-13(4-7-16)19-18(21(24)25)20(22-27-19)23-10-9-14-11-17(28-2)8-5-15(14)12-23/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyMPFUQFCZJHIXLW-UHFFFAOYSA-N
XLogP4.33
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid (CID 163305439) is 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(N3CCc4cc(SC)ccc4C3)c2C(=O)O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is MPFUQFCZJHIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-26-16-6-3-13(4-7-16)19-18(21(24)25)20(22-27-19)23-10-9-14-11-17(28-2)8-5-15(14)12-23/h3-8,11H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid?
5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163305439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).