ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate

C15H15F2NO2S — CID 68511822

IUPACethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SCC)nc2cc(F)c(F)cc2c1C
InChIInChI=1S/C15H15F2NO2S/c1-4-20-15(19)13-8(3)9-6-10(16)11(17)7-12(9)18-14(13)21-5-2/h6-7H,4-5H2,1-3H3
InChIKeyNQCCMQSNXGPGQJ-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.11
Rot. Bonds4

About ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate

ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate (PubChem CID 68511822) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate
PubChem CID68511822
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SCC)nc2cc(F)c(F)cc2c1C
InChIInChI=1S/C15H15F2NO2S/c1-4-20-15(19)13-8(3)9-6-10(16)11(17)7-12(9)18-14(13)21-5-2/h6-7H,4-5H2,1-3H3
InChIKeyNQCCMQSNXGPGQJ-UHFFFAOYSA-N
XLogP4.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-ethylsulfanyl-4-methyl-1,6-naphthyridine-3-carboxylate
CID 86720181
ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
CID 2736409
ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate
CID 171981740
3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate
CID 14317897
ethyl 7-ethylsulfanyl-6-fluoro-1-(2-fluoroethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 13135048
ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate
CID 2822561
ethyl 6-chloro-3-fluoroquinoline-4-carboxylate
CID 164533136
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-hydroxy-4-methylquinoline-3-carboxamide
CID 67133503
ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate
CID 166442832
ethyl 2,6-difluorobenzoate
CID 519631
methyl 4-ethoxy-6,7-difluoroquinoline-2-carboxylate
CID 102941956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate (CID 68511822) is ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(SCC)nc2cc(F)c(F)cc2c1C.
What is the InChIKey of ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate?
The InChIKey is NQCCMQSNXGPGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-4-20-15(19)13-8(3)9-6-10(16)11(17)7-12(9)18-14(13)21-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate?
ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 68511822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).