ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate

C20H17ClFNO4S — CID 53415340

IUPACethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(S(C)=O)n(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C20H17ClFNO4S/c1-3-27-20(25)17-18(24)13-9-15(22)14(21)10-16(13)23(19(17)28(2)26)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKeyXEKGOVIYTPPWGU-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.76
Rot. Bonds5

About ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate

ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate (PubChem CID 53415340) has the molecular formula C20H17ClFNO4S and a molecular weight of 421.88 g/mol. Its IUPAC name is ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate
PubChem CID53415340
Molecular FormulaC20H17ClFNO4S
Molecular Weight421.88 g/mol
Exact Mass421.06
IUPAC Nameethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(S(C)=O)n(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C20H17ClFNO4S/c1-3-27-20(25)17-18(24)13-9-15(22)14(21)10-16(13)23(19(17)28(2)26)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKeyXEKGOVIYTPPWGU-UHFFFAOYSA-N
XLogP3.76
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine
CID 70432093
ethyl 1-benzyl-4-hydroxy-2-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 90796257
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
ethyl 6-fluoro-4-oxo-7-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 67880068
ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
CID 1224160
ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate
CID 155377277
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate (CID 53415340) is ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c(S(C)=O)n(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate?
The InChIKey is XEKGOVIYTPPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4S/c1-3-27-20(25)17-18(24)13-9-15(22)14(21)10-16(13)23(19(17)28(2)26)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate?
ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate has a molecular weight of 421.88 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 53415340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).