2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

C15H13NO3S — CID 3566554

IUPAC2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccs1
InChIInChI=1S/C15H13NO3S/c1-16-13(11-7-4-8-20-11)12(15(18)19)9-5-2-3-6-10(9)14(16)17/h2-8,12-13H,1H3,(H,18,19)
InChIKeyKTNKABQIWZPXFB-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.74
Rot. Bonds2

About 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 3566554) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID3566554
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccs1
InChIInChI=1S/C15H13NO3S/c1-16-13(11-7-4-8-20-11)12(15(18)19)9-5-2-3-6-10(9)14(16)17/h2-8,12-13H,1H3,(H,18,19)
InChIKeyKTNKABQIWZPXFB-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 3566554) is 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccs1.
What is the InChIKey of 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is KTNKABQIWZPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-16-13(11-7-4-8-20-11)12(15(18)19)9-5-2-3-6-10(9)14(16)17/h2-8,12-13H,1H3,(H,18,19).
What are the key properties of 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3566554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).