ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate

C18H21FN2O3S — CID 660000

IUPACethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(N3CCSCC3)c(F)cc2c1=O
InChIInChI=1S/C18H21FN2O3S/c1-3-20-11-13(18(23)24-4-2)17(22)12-9-14(19)16(10-15(12)20)21-5-7-25-8-6-21/h9-11H,3-8H2,1-2H3
InChIKeyXADSQZGECRVVHC-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.89
Rot. Bonds4

About ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate

ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate (PubChem CID 660000) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate
PubChem CID660000
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Nameethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(N3CCSCC3)c(F)cc2c1=O
InChIInChI=1S/C18H21FN2O3S/c1-3-20-11-13(18(23)24-4-2)17(22)12-9-14(19)16(10-15(12)20)21-5-7-25-8-6-21/h9-11H,3-8H2,1-2H3
InChIKeyXADSQZGECRVVHC-UHFFFAOYSA-N
XLogP2.89
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate (CID 660000) is ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(N3CCSCC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate?
The InChIKey is XADSQZGECRVVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-3-20-11-13(18(23)24-4-2)17(22)12-9-14(19)16(10-15(12)20)21-5-7-25-8-6-21/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate?
ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylate is sourced from PubChem (CID 660000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).