ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate

C18H13F2NO2S — CID 2801017

IUPACethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1ccccc1
InChIInChI=1S/C18H13F2NO2S/c1-2-23-18(22)12-10-21-16-14(20)9-8-13(19)15(16)17(12)24-11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyFERXSQVCCZAZAC-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.84
Rot. Bonds4

About ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate

ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate (PubChem CID 2801017) has the molecular formula C18H13F2NO2S and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate
PubChem CID2801017
Molecular FormulaC18H13F2NO2S
Molecular Weight345.37 g/mol
Exact Mass345.06
IUPAC Nameethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1ccccc1
InChIInChI=1S/C18H13F2NO2S/c1-2-23-18(22)12-10-21-16-14(20)9-8-13(19)15(16)17(12)24-11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyFERXSQVCCZAZAC-UHFFFAOYSA-N
XLogP4.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate (CID 2801017) is ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1ccccc1.
What is the InChIKey of ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate?
The InChIKey is FERXSQVCCZAZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO2S/c1-2-23-18(22)12-10-21-16-14(20)9-8-13(19)15(16)17(12)24-11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate?
ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,8-difluoro-4-phenylsulfanylquinoline-3-carboxylate is sourced from PubChem (CID 2801017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).