methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate

C17H13NO3S — CID 90673434

IUPACmethyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(Sc3ccccc3)c2[nH]1
InChIInChI=1S/C17H13NO3S/c1-21-17(20)13-10-14(19)12-8-5-9-15(16(12)18-13)22-11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)
InChIKeyGJFSTBOESFWFCQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.47
Rot. Bonds3

About methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate

methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate (PubChem CID 90673434) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate
PubChem CID90673434
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Namemethyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(Sc3ccccc3)c2[nH]1
InChIInChI=1S/C17H13NO3S/c1-21-17(20)13-10-14(19)12-8-5-9-15(16(12)18-13)22-11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)
InChIKeyGJFSTBOESFWFCQ-UHFFFAOYSA-N
XLogP3.47
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate
CID 90673440
dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
CID 160972163
methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
CID 91531548
methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
CID 75486824
methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate
CID 90673430
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
methyl 6,8-dimethoxy-4-oxo-1H-quinoline-2-carboxylate
CID 53419693
methyl 7-hydroxy-1H-indole-2-carboxylate
CID 13089718
methyl 4-oxo-7H-thieno[2,3-b]pyridine-6-carboxylate
CID 15166985
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
methyl 8-bromo-6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 46738864
methyl 4-oxo-6-pyrrolidin-1-yl-1H-quinoline-2-carboxylate
CID 63376573

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate (CID 90673434) is methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2cccc(Sc3ccccc3)c2[nH]1.
What is the InChIKey of methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate?
The InChIKey is GJFSTBOESFWFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-17(20)13-10-14(19)12-8-5-9-15(16(12)18-13)22-11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate?
methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate is sourced from PubChem (CID 90673434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).