2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C16H14N4O2S — CID 3238038

IUPAC2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCSc1ccc(C2C3(C#N)C(N)=NC4(OCCO4)C23C#N)cc1
InChIInChI=1S/C16H14N4O2S/c1-23-11-4-2-10(3-5-11)12-14(8-17)13(19)20-16(15(12,14)9-18)21-6-7-22-16/h2-5,12H,6-7H2,1H3,(H2,19,20)
InChIKeyGHMAZSADYOAIQY-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.60
Rot. Bonds2

About 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 3238038) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID3238038
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCSc1ccc(C2C3(C#N)C(N)=NC4(OCCO4)C23C#N)cc1
InChIInChI=1S/C16H14N4O2S/c1-23-11-4-2-10(3-5-11)12-14(8-17)13(19)20-16(15(12,14)9-18)21-6-7-22-16/h2-5,12H,6-7H2,1H3,(H2,19,20)
InChIKeyGHMAZSADYOAIQY-UHFFFAOYSA-N
XLogP1.60
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-6-(3-fluorophenyl)spiro[3-azabicyclo[3.1.0]hex-3-ene-2,2'-[1,3]dioxolane]-1,5-dicarbonitrile
CID 3357246
(1'S,5'R,6'S)-2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 1504320
(1'S,5'R,6'S)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 1506010
2'-Amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3356308
4-Amino-6-(4-fluorophenyl)spiro[3-azabicyclo[3.1.0]hex-3-ene-2,2'-[1,3]dioxolane]-1,5-dicarbonitrile
CID 3356309
2'-Amino-6'-(3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3357247
4-Amino-6-(2-fluorophenyl)-4'-methylspiro[3-azabicyclo[3.1.0]hex-3-ene-2,2'-[1,3]dioxolane]-1,5-dicarbonitrile
CID 3357248
2'-Amino-6'-(2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3357249
2'-Amino-6'-(2,4-difluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3377784
2'-Amino-6'-(2,4-difluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3377785
2'-Amino-6'-(3,4-difluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3377786
2'-Amino-6'-(3,4-difluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3377787

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 3238038) is 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CSc1ccc(C2C3(C#N)C(N)=NC4(OCCO4)C23C#N)cc1.
What is the InChIKey of 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is GHMAZSADYOAIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-23-11-4-2-10(3-5-11)12-14(8-17)13(19)20-16(15(12,14)9-18)21-6-7-22-16/h2-5,12H,6-7H2,1H3,(H2,19,20).
What are the key properties of 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 326.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 3238038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).