methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate

C20H17FN2O4S — CID 20937742

IUPACmethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2ccc(F)cc2)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C20H17FN2O4S/c1-11-3-8-15-14(9-11)18(25)17(20(26)27-2)19(23-15)28-10-16(24)22-13-6-4-12(21)5-7-13/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeySRLRIAXCDPLSBQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.49
Rot. Bonds5

About methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate

methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 20937742) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID20937742
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Namemethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2ccc(F)cc2)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C20H17FN2O4S/c1-11-3-8-15-14(9-11)18(25)17(20(26)27-2)19(23-15)28-10-16(24)22-13-6-4-12(21)5-7-13/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeySRLRIAXCDPLSBQ-UHFFFAOYSA-N
XLogP3.49
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937709
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937691
methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937642
methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937761
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 22438200
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
methyl 2-amino-5-methyl-1H-indole-3-carboxylate
CID 112695143
N-(4-fluorophenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550934
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(4-methylphenyl)acetamide
CID 31855827
methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
2-[(6-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 46355611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 20937742) is methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(SCC(=O)Nc2ccc(F)cc2)[nH]c2ccc(C)cc2c1=O.
What is the InChIKey of methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is SRLRIAXCDPLSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-11-3-8-15-14(9-11)18(25)17(20(26)27-2)19(23-15)28-10-16(24)22-13-6-4-12(21)5-7-13/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 20937742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).