3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid

C13H13NO3S — CID 66115031

IUPAC3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H13NO3S/c1-8(6-12(15)16)18-11-7-9-4-2-3-5-10(9)13(17)14-11/h2-5,7-8H,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyXXMVLSKLCHJFMR-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.48
Rot. Bonds4

About 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid

3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid (PubChem CID 66115031) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid
PubChem CID66115031
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H13NO3S/c1-8(6-12(15)16)18-11-7-9-4-2-3-5-10(9)13(17)14-11/h2-5,7-8H,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyXXMVLSKLCHJFMR-UHFFFAOYSA-N
XLogP2.48
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid
CID 103153725
5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid
CID 82846249
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574094
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
CID 61498925
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574093

Frequently Asked Questions

What is the IUPAC name of 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid (CID 66115031) is 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid?
The InChIKey is XXMVLSKLCHJFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8(6-12(15)16)18-11-7-9-4-2-3-5-10(9)13(17)14-11/h2-5,7-8H,6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid?
3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 66115031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).