2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid

C15H12N2O3S — CID 115284483

IUPAC2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(Nc1cc2ccccc2c(=O)[nH]1)c1cccs1
InChIInChI=1S/C15H12N2O3S/c18-14-10-5-2-1-4-9(10)8-12(17-14)16-13(15(19)20)11-6-3-7-21-11/h1-8,13H,(H,19,20)(H2,16,17,18)
InChIKeyFMOWJKJPLOYJAZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.83
Rot. Bonds4

About 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid

2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115284483) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115284483
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(Nc1cc2ccccc2c(=O)[nH]1)c1cccs1
InChIInChI=1S/C15H12N2O3S/c18-14-10-5-2-1-4-9(10)8-12(17-14)16-13(15(19)20)11-6-3-7-21-11/h1-8,13H,(H,19,20)(H2,16,17,18)
InChIKeyFMOWJKJPLOYJAZ-UHFFFAOYSA-N
XLogP2.83
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid
CID 87898509
2-[(2-methylquinolin-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284526
5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid
CID 82846249
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954
ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
CID 61498925
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480374
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480375
3-(5-methylhexan-2-ylamino)-2H-isoquinolin-1-one
CID 63926719
2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid
CID 113278699
3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
CID 55260767
3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one
CID 54954419
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115354802

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid (CID 115284483) is 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid is O=C(O)C(Nc1cc2ccccc2c(=O)[nH]1)c1cccs1.
What is the InChIKey of 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is FMOWJKJPLOYJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c18-14-10-5-2-1-4-9(10)8-12(17-14)16-13(15(19)20)11-6-3-7-21-11/h1-8,13H,(H,19,20)(H2,16,17,18).
What are the key properties of 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid?
2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 300.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).