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

C27H30N4OS2 — CID 3365144

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

2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3365144) has the molecular formula C27H30N4OS2 and a molecular weight of 490.70 g/mol. Its IUPAC name is 2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 3365144
• Molecular Formula: C27H30N4OS2
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3cccc(Oc4ccccc4)c3)C12C#N
• InChI: InChI=1S/C27H30N4OS2/c1-3-5-15-33-27(34-16-6-4-2)26(19-29)23(25(26,18-28)24(30)31-27)20-11-10-14-22(17-20)32-21-12-8-7-9-13-21/h7-14,17,23H,3-6,15-16H2,1-2H3,(H2,30,31)
• InChIKey: SIDQFSVQPAYAQA-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 95.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The IUPAC name of 2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3365144) is 2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3cccc(Oc4ccccc4)c3)C12C#N.

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

The InChIKey is SIDQFSVQPAYAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS2/c1-3-5-15-33-27(34-16-6-4-2)26(19-29)23(25(26,18-28)24(30)31-27)20-11-10-14-22(17-20)32-21-12-8-7-9-13-21/h7-14,17,23H,3-6,15-16H2,1-2H3,(H2,30,31).

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

2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 490.70 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3365144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).