ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate

C17H13F2NO4S — CID 21294424

IUPACethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)n(-c2ccoc2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C17H13F2NO4S/c1-3-24-17(22)14-15(21)10-6-11(18)12(19)7-13(10)20(16(14)25-2)9-4-5-23-8-9/h4-8H,3H2,1-2H3
InChIKeyQNQYNPXIMZHEQW-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.76
Rot. Bonds4

About ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate

ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate (PubChem CID 21294424) has the molecular formula C17H13F2NO4S and a molecular weight of 365.36 g/mol. Its IUPAC name is ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate
PubChem CID21294424
Molecular FormulaC17H13F2NO4S
Molecular Weight365.36 g/mol
Exact Mass365.05
IUPAC Nameethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)n(-c2ccoc2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C17H13F2NO4S/c1-3-24-17(22)14-15(21)10-6-11(18)12(19)7-13(10)20(16(14)25-2)9-4-5-23-8-9/h4-8H,3H2,1-2H3
InChIKeyQNQYNPXIMZHEQW-UHFFFAOYSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate (CID 21294424) is ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c(SC)n(-c2ccoc2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate?
The InChIKey is QNQYNPXIMZHEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4S/c1-3-24-17(22)14-15(21)10-6-11(18)12(19)7-13(10)20(16(14)25-2)9-4-5-23-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate?
ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-1-(furan-3-yl)-2-methylsulfanyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 21294424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).