[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone

C18H20N2O2S — CID 124870148

IUPAC[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone
SMILESCCO[C@@H]1CSC2(C1)CN(C(=O)c1ccc3ncccc3c1)C2
InChIInChI=1S/C18H20N2O2S/c1-2-22-15-9-18(23-10-15)11-20(12-18)17(21)14-5-6-16-13(8-14)4-3-7-19-16/h3-8,15H,2,9-12H2,1H3/t15-/m0/s1
InChIKeyPZJVIPQLEUMBHS-HNNXBMFYSA-N
MW328.44 g/mol
LogP2.97
Rot. Bonds3

About [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone

[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone (PubChem CID 124870148) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone
PubChem CID124870148
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone
SMILESCCO[C@@H]1CSC2(C1)CN(C(=O)c1ccc3ncccc3c1)C2
InChIInChI=1S/C18H20N2O2S/c1-2-22-15-9-18(23-10-15)11-20(12-18)17(21)14-5-6-16-13(8-14)4-3-7-19-16/h3-8,15H,2,9-12H2,1H3/t15-/m0/s1
InChIKeyPZJVIPQLEUMBHS-HNNXBMFYSA-N
XLogP2.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone (CID 124870148) is [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone is CCO[C@@H]1CSC2(C1)CN(C(=O)c1ccc3ncccc3c1)C2.
What is the InChIKey of [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone?
The InChIKey is PZJVIPQLEUMBHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-22-15-9-18(23-10-15)11-20(12-18)17(21)14-5-6-16-13(8-14)4-3-7-19-16/h3-8,15H,2,9-12H2,1H3/t15-/m0/s1.
What are the key properties of [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone?
[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone has a molecular weight of 328.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 124870148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).