methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate

C13H13NO2S — CID 11086093

IUPACmethyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
SMILESCOC(=O)C1N=C(c2ccccc2)SC12CC2
InChIInChI=1S/C13H13NO2S/c1-16-12(15)10-13(7-8-13)17-11(14-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyGXMZHLZNISDLQP-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.25
Rot. Bonds2

About methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate

methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate (PubChem CID 11086093) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
PubChem CID11086093
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namemethyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
SMILESCOC(=O)C1N=C(c2ccccc2)SC12CC2
InChIInChI=1S/C13H13NO2S/c1-16-12(15)10-13(7-8-13)17-11(14-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyGXMZHLZNISDLQP-UHFFFAOYSA-N
XLogP2.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate?
The IUPAC name of methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate (CID 11086093) is methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate.
What is the SMILES notation for methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate?
The canonical SMILES for methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate is COC(=O)C1N=C(c2ccccc2)SC12CC2.
What is the InChIKey of methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate?
The InChIKey is GXMZHLZNISDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-16-12(15)10-13(7-8-13)17-11(14-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate?
methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate is sourced from PubChem (CID 11086093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).