2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C21H26N4O2S2 — CID 3386029

IUPAC2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCSC1(SCCC)N=C(N)C2(C#N)C(c3cc(OC)ccc3OC)C12C#N
InChIInChI=1S/C21H26N4O2S2/c1-5-9-28-21(29-10-6-2)20(13-23)17(19(20,12-22)18(24)25-21)15-11-14(26-3)7-8-16(15)27-4/h7-8,11,17H,5-6,9-10H2,1-4H3,(H2,24,25)
InChIKeyLWJPGEQJVSGALP-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.13
Rot. Bonds9

About 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3386029) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3386029
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCSC1(SCCC)N=C(N)C2(C#N)C(c3cc(OC)ccc3OC)C12C#N
InChIInChI=1S/C21H26N4O2S2/c1-5-9-28-21(29-10-6-2)20(13-23)17(19(20,12-22)18(24)25-21)15-11-14(26-3)7-8-16(15)27-4/h7-8,11,17H,5-6,9-10H2,1-4H3,(H2,24,25)
InChIKeyLWJPGEQJVSGALP-UHFFFAOYSA-N
XLogP4.13
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3384478
2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3384480
2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359957
2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3373747
2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365833
(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
(1'R,5'S,6'S)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26524998
(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607025
(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98071805
(1R,5R,6S)-2-amino-4,4-bis(ethylsulfanyl)-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99844236
2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3384476
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127481

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3386029) is 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCSC1(SCCC)N=C(N)C2(C#N)C(c3cc(OC)ccc3OC)C12C#N.
What is the InChIKey of 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is LWJPGEQJVSGALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-5-9-28-21(29-10-6-2)20(13-23)17(19(20,12-22)18(24)25-21)15-11-14(26-3)7-8-16(15)27-4/h7-8,11,17H,5-6,9-10H2,1-4H3,(H2,24,25).
What are the key properties of 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 430.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3386029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).