6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid

C18H15NO3S — CID 155969041

IUPAC6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid
SMILESCSCc1cccc(-c2ccc3[nH]c(C(=O)O)cc(=O)c3c2)c1
InChIInChI=1S/C18H15NO3S/c1-23-10-11-3-2-4-12(7-11)13-5-6-15-14(8-13)17(20)9-16(19-15)18(21)22/h2-9H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyVBTKBJTYHSHBNG-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.76
Rot. Bonds4

About 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid

6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 155969041) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID155969041
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid
SMILESCSCc1cccc(-c2ccc3[nH]c(C(=O)O)cc(=O)c3c2)c1
InChIInChI=1S/C18H15NO3S/c1-23-10-11-3-2-4-12(7-11)13-5-6-15-14(8-13)17(20)9-16(19-15)18(21)22/h2-9H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyVBTKBJTYHSHBNG-UHFFFAOYSA-N
XLogP3.76
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Kynurenic Acid
CID 3845
4-Hydroxy-5,7-Dimethylquinoline-2-Carboxylic Acid
CID 14842737
4-Oxo-6-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylic acid
CID 14842744
6-Methyl-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
CID 19735227
4-Hydroxyquinoline-2-carboxylic acid hydrate
CID 18530299
8-(2,4-Difluorophenyl)-1,3,4,5-tetrahydrothiopyrano[4,3-b]quinolin-10-one
CID 53362552
6-methyl-2-[(phenylthio)methyl]quinolin-4(1H)-one
CID 22580159
5-Ethyl-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
CID 14842717
4-Hydroxy-7-methylquinoline-2-carboxylic acid
CID 22017391
4-Hydroxy-5-methylquinoline-2-carboxylic acid
CID 22017489
(2Z)-2-[(4-methylphenyl)amino]-4-oxo-4-phenylbut-2-enoic acid
CID 2361177
6-benzyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 282710

Frequently Asked Questions

What is the IUPAC name of 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid (CID 155969041) is 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid is CSCc1cccc(-c2ccc3[nH]c(C(=O)O)cc(=O)c3c2)c1.
What is the InChIKey of 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is VBTKBJTYHSHBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-23-10-11-3-2-4-12(7-11)13-5-6-15-14(8-13)17(20)9-16(19-15)18(21)22/h2-9H,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid?
6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 155969041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).