2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide

C15H17N3O2S — CID 166561971

IUPAC2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide
SMILES[H]N=S1(=O)CC2(CN(c3ccnc4cc(OC)ccc34)C2)C1
InChIInChI=1S/C15H17N3O2S/c1-20-11-2-3-12-13(6-11)17-5-4-14(12)18-7-15(8-18)9-21(16,19)10-15/h2-6,16H,7-10H2,1H3
InChIKeyBLMIUDHLRGTOGO-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.11
Rot. Bonds2

About 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide

2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide (PubChem CID 166561971) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide.

Molecular Properties

Compound Name2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide
PubChem CID166561971
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide
SMILES[H]N=S1(=O)CC2(CN(c3ccnc4cc(OC)ccc34)C2)C1
InChIInChI=1S/C15H17N3O2S/c1-20-11-2-3-12-13(6-11)17-5-4-14(12)18-7-15(8-18)9-21(16,19)10-15/h2-6,16H,7-10H2,1H3
InChIKeyBLMIUDHLRGTOGO-UHFFFAOYSA-N
XLogP2.11
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide?
The IUPAC name of 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide (CID 166561971) is 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide.
What is the SMILES notation for 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide?
The canonical SMILES for 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide is [H]N=S1(=O)CC2(CN(c3ccnc4cc(OC)ccc34)C2)C1.
What is the InChIKey of 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide?
The InChIKey is BLMIUDHLRGTOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-20-11-2-3-12-13(6-11)17-5-4-14(12)18-7-15(8-18)9-21(16,19)10-15/h2-6,16H,7-10H2,1H3.
What are the key properties of 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide?
2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide has a molecular weight of 303.39 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide is sourced from PubChem (CID 166561971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).