ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate

C17H18BrNO5S — CID 129364585

IUPACethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c([S@@](C)=O)n(C2CC2)c2c(OC)c(Br)ccc2c1=O
InChIInChI=1S/C17H18BrNO5S/c1-4-24-17(21)12-14(20)10-7-8-11(18)15(23-2)13(10)19(9-5-6-9)16(12)25(3)22/h7-9H,4-6H2,1-3H3/t25-/m1/s1
InChIKeyWKABPOOLYPPVHI-RUZDIDTESA-N
MW428.30 g/mol
LogP3.02
Rot. Bonds5

About ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate

ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate (PubChem CID 129364585) has the molecular formula C17H18BrNO5S and a molecular weight of 428.30 g/mol. Its IUPAC name is ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
PubChem CID129364585
Molecular FormulaC17H18BrNO5S
Molecular Weight428.30 g/mol
Exact Mass427.01
IUPAC Nameethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c([S@@](C)=O)n(C2CC2)c2c(OC)c(Br)ccc2c1=O
InChIInChI=1S/C17H18BrNO5S/c1-4-24-17(21)12-14(20)10-7-8-11(18)15(23-2)13(10)19(9-5-6-9)16(12)25(3)22/h7-9H,4-6H2,1-3H3/t25-/m1/s1
InChIKeyWKABPOOLYPPVHI-RUZDIDTESA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
ethyl 13-bromo-14-methoxy-6,9-dioxo-6λ4-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),7,11,13-tetraene-8-carboxylate
CID 66735882
7-bromo-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 150857074
ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate
CID 67107936
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate
CID 53415340
diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521
ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889074
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate (CID 129364585) is ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c([S@@](C)=O)n(C2CC2)c2c(OC)c(Br)ccc2c1=O.
What is the InChIKey of ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is WKABPOOLYPPVHI-RUZDIDTESA-N. The full InChI is InChI=1S/C17H18BrNO5S/c1-4-24-17(21)12-14(20)10-7-8-11(18)15(23-2)13(10)19(9-5-6-9)16(12)25(3)22/h7-9H,4-6H2,1-3H3/t25-/m1/s1.
What are the key properties of ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate?
ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 428.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1-cyclopropyl-8-methoxy-2-[(R)-methylsulfinyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 129364585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).