(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C16H17N4O2S+ — CID 7127470

IUPAC(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3ccc(SC)cc3)[C@@]12C#N
InChIInChI=1S/C16H16N4O2S/c1-21-16(22-2)15(9-18)12(14(15,8-17)13(19)20-16)10-4-6-11(23-3)7-5-10/h4-7,12H,1-3H3,(H2,19,20)/p+1/t12-,14-,15-/m1/s1
InChIKeyBVHKJYWKHSNFQN-BPLDGKMQSA-O
MW329.41 g/mol
LogP-0.08
Rot. Bonds4

About (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7127470) has the molecular formula C16H17N4O2S+ and a molecular weight of 329.41 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7127470
Molecular FormulaC16H17N4O2S+
Molecular Weight329.41 g/mol
Exact Mass329.11
IUPAC Name(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3ccc(SC)cc3)[C@@]12C#N
InChIInChI=1S/C16H16N4O2S/c1-21-16(22-2)15(9-18)12(14(15,8-17)13(19)20-16)10-4-6-11(23-3)7-5-10/h4-7,12H,1-3H3,(H2,19,20)/p+1/t12-,14-,15-/m1/s1
InChIKeyBVHKJYWKHSNFQN-BPLDGKMQSA-O
XLogP-0.08
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate
CID 7127472
(1'S,5'R,6'R)-2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7099615
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7319551
(1S,5R,6R)-2-amino-6-(2,5-dimethoxyphenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8020939
(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 23351887
(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7321933
(1S,5R,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982374
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607413
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982442
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-bromophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607456
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7127470) is (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3ccc(SC)cc3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is BVHKJYWKHSNFQN-BPLDGKMQSA-O. The full InChI is InChI=1S/C16H16N4O2S/c1-21-16(22-2)15(9-18)12(14(15,8-17)13(19)20-16)10-4-6-11(23-3)7-5-10/h4-7,12H,1-3H3,(H2,19,20)/p+1/t12-,14-,15-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 329.41 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7127470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).