ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate

C17H17F2NO5S — CID 129364582

IUPACethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c([S@](C)=O)n(C2CC2)c2c(OC)c(F)c(F)cc2c1=O
InChIInChI=1S/C17H17F2NO5S/c1-4-25-17(22)11-14(21)9-7-10(18)12(19)15(24-2)13(9)20(8-5-6-8)16(11)26(3)23/h7-8H,4-6H2,1-3H3/t26-/m0/s1
InChIKeyOFSNUKRXXRAPEN-SANMLTNESA-N
MW385.39 g/mol
LogP2.54
Rot. Bonds5

About ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate (PubChem CID 129364582) has the molecular formula C17H17F2NO5S and a molecular weight of 385.39 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
PubChem CID129364582
Molecular FormulaC17H17F2NO5S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Nameethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c([S@](C)=O)n(C2CC2)c2c(OC)c(F)c(F)cc2c1=O
InChIInChI=1S/C17H17F2NO5S/c1-4-25-17(22)11-14(21)9-7-10(18)12(19)15(24-2)13(9)20(8-5-6-8)16(11)26(3)23/h7-8H,4-6H2,1-3H3/t26-/m0/s1
InChIKeyOFSNUKRXXRAPEN-SANMLTNESA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364585
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 6,7,8-trifluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 11723198
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952472
ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate
CID 53415340
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
cyclopropyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68801881
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 6-fluoro-8-methoxy-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10001442
1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 66604939

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate (CID 129364582) is ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c([S@](C)=O)n(C2CC2)c2c(OC)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is OFSNUKRXXRAPEN-SANMLTNESA-N. The full InChI is InChI=1S/C17H17F2NO5S/c1-4-25-17(22)11-14(21)9-7-10(18)12(19)15(24-2)13(9)20(8-5-6-8)16(11)26(3)23/h7-8H,4-6H2,1-3H3/t26-/m0/s1.
What are the key properties of ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 129364582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).