2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid

C12H12N2O3S — CID 43352484

IUPAC2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1nc2ccccc2[nH]c1=O)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-7(12(16)17)18-6-10-11(15)14-9-5-3-2-4-8(9)13-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyZCRYQSNHGBRWEL-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.63
Rot. Bonds4

About 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid

2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 43352484) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
PubChem CID43352484
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1nc2ccccc2[nH]c1=O)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-7(12(16)17)18-6-10-11(15)14-9-5-3-2-4-8(9)13-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyZCRYQSNHGBRWEL-UHFFFAOYSA-N
XLogP1.63
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66135922
3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66229525
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-[2-methylpropyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetic acid
CID 63066089
3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one
CID 134065176
1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46390482
N-[2,6-di(propan-2-yl)phenyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164657
3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid
CID 61011313
3-[[ethyl(2-hydroxyethyl)amino]methyl]-1H-quinoxalin-2-one
CID 62022162

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid (CID 43352484) is 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid is CC(SCc1nc2ccccc2[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is ZCRYQSNHGBRWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7(12(16)17)18-6-10-11(15)14-9-5-3-2-4-8(9)13-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid?
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43352484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).