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

C19H20ClN5O2S2 — CID 3381963

IUPAC2-amino-6-(2-chloro-5-nitrophenyl)-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([N+](=O)[O-])ccc3Cl)C12C#N
InChIInChI=1S/C19H20ClN5O2S2/c1-3-7-28-19(29-8-4-2)18(11-22)15(17(18,10-21)16(23)24-19)13-9-12(25(26)27)5-6-14(13)20/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,23,24)
InChIKeyCHBHOWBLXIHBDN-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.68
Rot. Bonds8

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

2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3381963) has the molecular formula C19H20ClN5O2S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3381963
Molecular FormulaC19H20ClN5O2S2
Molecular Weight449.99 g/mol
Exact Mass449.07
IUPAC Name2-amino-6-(2-chloro-5-nitrophenyl)-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([N+](=O)[O-])ccc3Cl)C12C#N
InChIInChI=1S/C19H20ClN5O2S2/c1-3-7-28-19(29-8-4-2)18(11-22)15(17(18,10-21)16(23)24-19)13-9-12(25(26)27)5-6-14(13)20/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,23,24)
InChIKeyCHBHOWBLXIHBDN-UHFFFAOYSA-N
XLogP4.68
TPSA129.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3381963) is 2-amino-6-(2-chloro-5-nitrophenyl)-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-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(2-chloro-5-nitrophenyl)-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([N+](=O)[O-])ccc3Cl)C12C#N.
What is the InChIKey of 2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is CHBHOWBLXIHBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S2/c1-3-7-28-19(29-8-4-2)18(11-22)15(17(18,10-21)16(23)24-19)13-9-12(25(26)27)5-6-14(13)20/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,23,24).
What are the key properties of 2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 449.99 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3381963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).