(6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one

C15H17NO2S — CID 10492656

IUPAC(6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C[C@H]1C(=O)N2CCCS[C@]12c1ccc(OC)cc1
InChIInChI=1S/C15H17NO2S/c1-3-13-14(17)16-9-4-10-19-15(13,16)11-5-7-12(18-2)8-6-11/h3,5-8,13H,1,4,9-10H2,2H3/t13-,15+/m0/s1
InChIKeyIEGHIOJZXAZZCL-DZGCQCFKSA-N
MW275.37 g/mol
LogP2.63
Rot. Bonds3

About (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one

(6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 10492656) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID10492656
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C[C@H]1C(=O)N2CCCS[C@]12c1ccc(OC)cc1
InChIInChI=1S/C15H17NO2S/c1-3-13-14(17)16-9-4-10-19-15(13,16)11-5-7-12(18-2)8-6-11/h3,5-8,13H,1,4,9-10H2,2H3/t13-,15+/m0/s1
InChIKeyIEGHIOJZXAZZCL-DZGCQCFKSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 10492656) is (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one is C=C[C@H]1C(=O)N2CCCS[C@]12c1ccc(OC)cc1.
What is the InChIKey of (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is IEGHIOJZXAZZCL-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-13-14(17)16-9-4-10-19-15(13,16)11-5-7-12(18-2)8-6-11/h3,5-8,13H,1,4,9-10H2,2H3/t13-,15+/m0/s1.
What are the key properties of (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 275.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 10492656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).