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

C17H16Cl2N4S2 — CID 98071805

IUPAC(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@]12C#N
InChIInChI=1S/C17H16Cl2N4S2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)11-6-5-10(18)7-12(11)19/h5-7,13H,3-4H2,1-2H3,(H2,22,23)/t13-,15-,16+/m1/s1
InChIKeyOVSGKQRQAHUQGO-BMFZPTHFSA-N
MW411.38 g/mol
LogP4.64
Rot. Bonds5

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

(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 98071805) has the molecular formula C17H16Cl2N4S2 and a molecular weight of 411.38 g/mol. Its IUPAC name is (1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID98071805
Molecular FormulaC17H16Cl2N4S2
Molecular Weight411.38 g/mol
Exact Mass410.02
IUPAC Name(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@]12C#N
InChIInChI=1S/C17H16Cl2N4S2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)11-6-5-10(18)7-12(11)19/h5-7,13H,3-4H2,1-2H3,(H2,22,23)/t13-,15-,16+/m1/s1
InChIKeyOVSGKQRQAHUQGO-BMFZPTHFSA-N
XLogP4.64
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (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) is (1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@]12C#N.
What is the InChIKey of (1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is OVSGKQRQAHUQGO-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H16Cl2N4S2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)11-6-5-10(18)7-12(11)19/h5-7,13H,3-4H2,1-2H3,(H2,22,23)/t13-,15-,16+/m1/s1.
What are the key properties of (1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 411.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 98071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).