8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C22H18N4O2S — CID 4629621

IUPAC8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3sccc3C)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C22H18N4O2S/c1-3-16-21(13-25)19(26)28-22(16,15-7-5-4-6-8-15)27-18(20(21,11-23)12-24)17-14(2)9-10-29-17/h4-10,16,18,26H,3H2,1-2H3/b26-19-
InChIKeyJWNVBDQHSOCJJJ-XHPQRKPJSA-N
MW402.48 g/mol
LogP4.56
Rot. Bonds3

About 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4629621) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4629621
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3sccc3C)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C22H18N4O2S/c1-3-16-21(13-25)19(26)28-22(16,15-7-5-4-6-8-15)27-18(20(21,11-23)12-24)17-14(2)9-10-29-17/h4-10,16,18,26H,3H2,1-2H3/b26-19-
InChIKeyJWNVBDQHSOCJJJ-XHPQRKPJSA-N
XLogP4.56
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628999
8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629448
methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate
CID 4629144
1-ethyl-6-imino-8-methyl-3-(3-methylthiophen-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3399762
18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3411183
8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631979
8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4632151
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
8-benzyl-6-imino-1-methyl-3-(5-methylfuran-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630675
1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626980
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4629621) is 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccccc3)OC(c3sccc3C)C(C#N)(C#N)C1(C#N)C2CC.
What is the InChIKey of 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is JWNVBDQHSOCJJJ-XHPQRKPJSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-3-16-21(13-25)19(26)28-22(16,15-7-5-4-6-8-15)27-18(20(21,11-23)12-24)17-14(2)9-10-29-17/h4-10,16,18,26H,3H2,1-2H3/b26-19-.
What are the key properties of 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 402.48 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4629621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).