2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid

C13H14N2O2S — CID 64916743

IUPAC2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid
SMILESCc1nc2ccccc2nc1SCC(C)C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-8(13(16)17)7-18-12-9(2)14-10-5-3-4-6-11(10)15-12/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyRRDQHQMIIANINZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.75
Rot. Bonds4

About 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid

2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid (PubChem CID 64916743) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid
PubChem CID64916743
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid
SMILESCc1nc2ccccc2nc1SCC(C)C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-8(13(16)17)7-18-12-9(2)14-10-5-3-4-6-11(10)15-12/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyRRDQHQMIIANINZ-UHFFFAOYSA-N
XLogP2.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxypropyl]-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 40558768
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
3-(3-methylquinoxalin-2-yl)sulfanylbutan-1-ol
CID 66137216
N-[1-(4-bromophenyl)ethyl]-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 43055140
ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
CID 134060289
(2R)-2-methyl-3-quinoxalin-2-ylpropanoic acid
CID 124512095
N-(2-methyl-6-propan-2-ylphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 35501492
1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone
CID 35501587
N-methyl-N-[4-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 47069752
2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid
CID 21003890
2-(3-methylquinoxalin-2-yl)sulfanylphenol
CID 55067487
N-(4-methoxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 3361602

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid (CID 64916743) is 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid is Cc1nc2ccccc2nc1SCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid?
The InChIKey is RRDQHQMIIANINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8(13(16)17)7-18-12-9(2)14-10-5-3-4-6-11(10)15-12/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid?
2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 64916743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).