2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C16H15NO3S — CID 3245099

IUPAC2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccsc1C1C(C(=O)O)c2ccccc2C(=O)N1C
InChIInChI=1S/C16H15NO3S/c1-9-7-8-21-14(9)13-12(16(19)20)10-5-3-4-6-11(10)15(18)17(13)2/h3-8,12-13H,1-2H3,(H,19,20)
InChIKeyJUXHFEZICBJPFL-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.05
Rot. Bonds2

About 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 3245099) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID3245099
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccsc1C1C(C(=O)O)c2ccccc2C(=O)N1C
InChIInChI=1S/C16H15NO3S/c1-9-7-8-21-14(9)13-12(16(19)20)10-5-3-4-6-11(10)15(18)17(13)2/h3-8,12-13H,1-2H3,(H,19,20)
InChIKeyJUXHFEZICBJPFL-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 3245099) is 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is Cc1ccsc1C1C(C(=O)O)c2ccccc2C(=O)N1C.
What is the InChIKey of 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JUXHFEZICBJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-9-7-8-21-14(9)13-12(16(19)20)10-5-3-4-6-11(10)15(18)17(13)2/h3-8,12-13H,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylthiophen-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3245099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).