(1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C15H12N4OS — CID 8607368

IUPAC(1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12[C@@H](c3ccccc3)[C@]1(C#N)C(N)=N[C@@]21OCCS1
InChIInChI=1S/C15H12N4OS/c16-8-13-11(10-4-2-1-3-5-10)14(13,9-17)15(19-12(13)18)20-6-7-21-15/h1-5,11H,6-7H2,(H2,18,19)/t11-,13+,14+,15+/m0/s1
InChIKeyUSTSPWHXRLZTMC-ZGKBOVNRSA-N
MW296.35 g/mol
LogP1.59
Rot. Bonds1

About (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8607368) has the molecular formula C15H12N4OS and a molecular weight of 296.35 g/mol. Its IUPAC name is (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8607368
Molecular FormulaC15H12N4OS
Molecular Weight296.35 g/mol
Exact Mass296.07
IUPAC Name(1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12[C@@H](c3ccccc3)[C@]1(C#N)C(N)=N[C@@]21OCCS1
InChIInChI=1S/C15H12N4OS/c16-8-13-11(10-4-2-1-3-5-10)14(13,9-17)15(19-12(13)18)20-6-7-21-15/h1-5,11H,6-7H2,(H2,18,19)/t11-,13+,14+,15+/m0/s1
InChIKeyUSTSPWHXRLZTMC-ZGKBOVNRSA-N
XLogP1.59
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'S,2R,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607390
(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607386
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-ethoxyphenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7352990
(1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98401711
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
(1'S,2R,5'R,6'R)-2'-amino-6'-hexylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607334
(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023147
(1'S,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023155
(1'S,5'R,6'R)-2'-amino-6'-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7343860
(1'S,5'S,6'R)-2'-amino-6'-(4-methylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 99736753
(1'R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98067380
(1'R,5'S,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26525013

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8607368) is (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is N#C[C@@]12[C@@H](c3ccccc3)[C@]1(C#N)C(N)=N[C@@]21OCCS1.
What is the InChIKey of (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is USTSPWHXRLZTMC-ZGKBOVNRSA-N. The full InChI is InChI=1S/C15H12N4OS/c16-8-13-11(10-4-2-1-3-5-10)14(13,9-17)15(19-12(13)18)20-6-7-21-15/h1-5,11H,6-7H2,(H2,18,19)/t11-,13+,14+,15+/m0/s1.
What are the key properties of (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 296.35 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8607368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).