2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C16H15NO3S — CID 79815146

IUPAC2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1cscc1C(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C16H15NO3S/c1-10-8-21-9-13(10)15(18)17-7-6-11-4-2-3-5-12(11)14(17)16(19)20/h2-5,8-9,14H,6-7H2,1H3,(H,19,20)
InChIKeyOQNGPYACNNVQDC-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.88
Rot. Bonds2

About 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 79815146) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID79815146
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1cscc1C(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C16H15NO3S/c1-10-8-21-9-13(10)15(18)17-7-6-11-4-2-3-5-12(11)14(17)16(19)20/h2-5,8-9,14H,6-7H2,1H3,(H,19,20)
InChIKeyOQNGPYACNNVQDC-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 79815146) is 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1cscc1C(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is OQNGPYACNNVQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-8-21-9-13(10)15(18)17-7-6-11-4-2-3-5-12(11)14(17)16(19)20/h2-5,8-9,14H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 79815146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).