1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid

C14H11NO2S — CID 174742036

IUPAC1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1C=Cc2ccccc2C1c1cccs1
InChIInChI=1S/C14H11NO2S/c16-14(17)15-8-7-10-4-1-2-5-11(10)13(15)12-6-3-9-18-12/h1-9,13H,(H,16,17)
InChIKeySJHRBLJELDASPO-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.80
Rot. Bonds1

About 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid

1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid (PubChem CID 174742036) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid
PubChem CID174742036
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1C=Cc2ccccc2C1c1cccs1
InChIInChI=1S/C14H11NO2S/c16-14(17)15-8-7-10-4-1-2-5-11(10)13(15)12-6-3-9-18-12/h1-9,13H,(H,16,17)
InChIKeySJHRBLJELDASPO-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 29168469
2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile
CID 3580477
[(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone
CID 7446626
1-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71417545
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
5-carbamoyl-4-thiophen-2-yl-2,4-dihydroimidazole-3-carboxylic acid
CID 54026257
2-(4-methoxyphenyl)-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135553706
tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 43067104
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 55414460
(4-methylphenyl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9074460

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid (CID 174742036) is 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid is O=C(O)N1C=Cc2ccccc2C1c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid?
The InChIKey is SJHRBLJELDASPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-14(17)15-8-7-10-4-1-2-5-11(10)13(15)12-6-3-9-18-12/h1-9,13H,(H,16,17).
What are the key properties of 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid?
1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 174742036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).