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

C20H24N4O3S2 — CID 3384480

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

2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3384480) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 3384480
• Molecular Formula: C20H24N4O3S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.13
• IUPAC Name: 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCSC1(SCC)N=C(N)C2(C#N)C(c3c(OC)cc(OC)cc3OC)C12C#N
• InChI: InChI=1S/C20H24N4O3S2/c1-6-28-20(29-7-2)19(11-22)16(18(19,10-21)17(23)24-20)15-13(26-4)8-12(25-3)9-14(15)27-5/h8-9,16H,6-7H2,1-5H3,(H2,23,24)
• InChIKey: UBXGIKYZWYLIOS-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The IUPAC name of 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3384480) is 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The canonical SMILES for 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCSC1(SCC)N=C(N)C2(C#N)C(c3c(OC)cc(OC)cc3OC)C12C#N.

What is the InChIKey of 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The InChIKey is UBXGIKYZWYLIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-6-28-20(29-7-2)19(11-22)16(18(19,10-21)17(23)24-20)15-13(26-4)8-12(25-3)9-14(15)27-5/h8-9,16H,6-7H2,1-5H3,(H2,23,24).

What are the key properties of 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 432.57 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3384480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).