ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate

C13H13NO5S — CID 142164950

IUPACethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(S(C)(=O)=O)cc2c1=O
InChIInChI=1S/C13H13NO5S/c1-3-19-13(16)10-7-14-11-5-4-8(20(2,17)18)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyBWDALHPNRMVKDH-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.11
Rot. Bonds3

About ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 142164950) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID142164950
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Nameethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(S(C)(=O)=O)cc2c1=O
InChIInChI=1S/C13H13NO5S/c1-3-19-13(16)10-7-14-11-5-4-8(20(2,17)18)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyBWDALHPNRMVKDH-UHFFFAOYSA-N
XLogP1.11
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(acetylsulfamoyl)-4-oxo-1H-quinoline-3-carboxylate
CID 134098178
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171891262
ethyl 6-[(2-chloro-4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171485774
ethyl 6-[(2-methoxybenzoyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849933
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984813
3-(1-ethoxyethenyl)-6-methoxy-1H-quinolin-4-one
CID 89426524

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate (CID 142164950) is ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(S(C)(=O)=O)cc2c1=O.
What is the InChIKey of ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is BWDALHPNRMVKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-3-19-13(16)10-7-14-11-5-4-8(20(2,17)18)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 142164950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).