1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid

C13H13NO3S — CID 113473792

IUPAC1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid
SMILESCSCCn1c(=O)cc(C(=O)O)c2ccccc21
InChIInChI=1S/C13H13NO3S/c1-18-7-6-14-11-5-3-2-4-9(11)10(13(16)17)8-12(14)15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyIPFAZXRMNFWREP-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.06
Rot. Bonds4

About 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid

1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid (PubChem CID 113473792) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid
PubChem CID113473792
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid
SMILESCSCCn1c(=O)cc(C(=O)O)c2ccccc21
InChIInChI=1S/C13H13NO3S/c1-18-7-6-14-11-5-3-2-4-9(11)10(13(16)17)8-12(14)15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyIPFAZXRMNFWREP-UHFFFAOYSA-N
XLogP2.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid
CID 10015416
1-(2-ethoxyethyl)-2-oxoquinoline-4-carboxylic acid
CID 62041809
1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid
CID 62041152
1-(2-butoxyethyl)-2-oxoquinoline-4-carboxylic acid
CID 62042889
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxoquinoline-4-carboxylic acid
CID 62039037
2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
CID 2736901
1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid
CID 62041159
4-methyl-1-(3-oxobutyl)quinolin-2-one
CID 919960
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
CID 112577314
4-(4-chlorobenzoyl)-1-ethylquinolin-2-one
CID 134910716
4-hydroxy-1-(2-hydroxyethyl)quinolin-2-one
CID 54738067
3-(4-methyl-2-oxoquinolin-1-yl)-N-phenylpropanamide
CID 39763922

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid (CID 113473792) is 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid is CSCCn1c(=O)cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid?
The InChIKey is IPFAZXRMNFWREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-18-7-6-14-11-5-3-2-4-9(11)10(13(16)17)8-12(14)15/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid?
1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid is sourced from PubChem (CID 113473792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).