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

C24H24N4OS2 — CID 3364407

IUPAC2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OCc4ccccc4)cc3)C12C#N
InChIInChI=1S/C24H24N4OS2/c1-3-30-24(31-4-2)23(16-26)20(22(23,15-25)21(27)28-24)18-10-12-19(13-11-18)29-14-17-8-6-5-7-9-17/h5-13,20H,3-4,14H2,1-2H3,(H2,27,28)
InChIKeyLEVXOZSRYROZGW-UHFFFAOYSA-N
MW448.62 g/mol
LogP4.91
Rot. Bonds8

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

2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3364407) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3364407
Molecular FormulaC24H24N4OS2
Molecular Weight448.62 g/mol
Exact Mass448.14
IUPAC Name2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OCc4ccccc4)cc3)C12C#N
InChIInChI=1S/C24H24N4OS2/c1-3-30-24(31-4-2)23(16-26)20(22(23,15-25)21(27)28-24)18-10-12-19(13-11-18)29-14-17-8-6-5-7-9-17/h5-13,20H,3-4,14H2,1-2H3,(H2,27,28)
InChIKeyLEVXOZSRYROZGW-UHFFFAOYSA-N
XLogP4.91
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1'S,5'R,6'R)-2'-amino-6'-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7343860
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-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 4176616
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982373
2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365833
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144
(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
(1'S,2R,4S,5'R,6'S)-2'-amino-6'-(4-ethoxyphenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7353612
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982442
2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3363454
(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023147
(1'S,5'S,6'R)-2'-amino-6'-(4-methylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 99736753

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3364407) is 2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OCc4ccccc4)cc3)C12C#N.
What is the InChIKey of 2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is LEVXOZSRYROZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS2/c1-3-30-24(31-4-2)23(16-26)20(22(23,15-25)21(27)28-24)18-10-12-19(13-11-18)29-14-17-8-6-5-7-9-17/h5-13,20H,3-4,14H2,1-2H3,(H2,27,28).
What are the key properties of 2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 448.62 g/mol, XLogP of 4.91, 8 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(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3364407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).