methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate

C17H13NO4S — CID 90673437

IUPACmethyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cc(S(=O)c3ccccc3)ccc2[nH]1
InChIInChI=1S/C17H13NO4S/c1-22-17(20)15-10-16(19)13-9-12(7-8-14(13)18-15)23(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKeyRMYLZERLFYNFGU-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.48
Rot. Bonds3

About methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate

methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 90673437) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate
PubChem CID90673437
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Namemethyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cc(S(=O)c3ccccc3)ccc2[nH]1
InChIInChI=1S/C17H13NO4S/c1-22-17(20)15-10-16(19)13-9-12(7-8-14(13)18-15)23(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKeyRMYLZERLFYNFGU-UHFFFAOYSA-N
XLogP2.48
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate (CID 90673437) is methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2cc(S(=O)c3ccccc3)ccc2[nH]1.
What is the InChIKey of methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is RMYLZERLFYNFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-22-17(20)15-10-16(19)13-9-12(7-8-14(13)18-15)23(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate?
methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 90673437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).