ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate

C20H16ClF2NO3S — CID 19841300

IUPACethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Sc2ccccc2)n(CC)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C20H16ClF2NO3S/c1-3-24-17-12(10-13(22)16(23)15(17)21)18(25)14(20(26)27-4-2)19(24)28-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyGNSSNNZCZXQKLL-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.28
Rot. Bonds5

About ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate

ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate (PubChem CID 19841300) has the molecular formula C20H16ClF2NO3S and a molecular weight of 423.87 g/mol. Its IUPAC name is ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate
PubChem CID19841300
Molecular FormulaC20H16ClF2NO3S
Molecular Weight423.87 g/mol
Exact Mass423.05
IUPAC Nameethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Sc2ccccc2)n(CC)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C20H16ClF2NO3S/c1-3-24-17-12(10-13(22)16(23)15(17)21)18(25)14(20(26)27-4-2)19(24)28-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyGNSSNNZCZXQKLL-UHFFFAOYSA-N
XLogP5.28
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6,7,8-trifluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 11723198
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 23043249
ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate
CID 102407022
ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate
CID 53415340
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 151725545
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate
CID 141380803
ethyl 2,6-difluorobenzoate
CID 519631
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate (CID 19841300) is ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate is CCOC(=O)c1c(Sc2ccccc2)n(CC)c2c(Cl)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate?
The InChIKey is GNSSNNZCZXQKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO3S/c1-3-24-17-12(10-13(22)16(23)15(17)21)18(25)14(20(26)27-4-2)19(24)28-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate?
ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate has a molecular weight of 423.87 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate is sourced from PubChem (CID 19841300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).