18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

C24H28N4O2S — CID 3411183

IUPAC18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1sccc1C)O3
InChIInChI=1S/C24H28N4O2S/c1-17-11-13-31-19(17)20-22(14-25,15-26)23(16-27)18-10-8-6-4-2-3-5-7-9-12-24(18,29-20)30-21(23)28/h11,13,18,20,28H,2-10,12H2,1H3/b28-21+
InChIKeyWFMUWYCRECFWPZ-SGWCAAJKSA-N
MW436.58 g/mol
LogP5.91
Rot. Bonds1

About 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (PubChem CID 3411183) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

Molecular Properties

Compound Name18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
PubChem CID3411183
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1sccc1C)O3
InChIInChI=1S/C24H28N4O2S/c1-17-11-13-31-19(17)20-22(14-25,15-26)23(16-27)18-10-8-6-4-2-3-5-7-9-12-24(18,29-20)30-21(23)28/h11,13,18,20,28H,2-10,12H2,1H3/b28-21+
InChIKeyWFMUWYCRECFWPZ-SGWCAAJKSA-N
XLogP5.91
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.91
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

13-imino-10-thiophen-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403808
(1R,6R,7R,9S)-12-imino-9-thiophen-2-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124774843
(1R,6S,7R,9R)-12-imino-9-thiophen-2-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124648239
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
12-imino-9-(2,3,4,5,6-pentafluorophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390768
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3407699
15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3411185
13-imino-10-(4-propan-2-ylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402057
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98446073

Frequently Asked Questions

What is the IUPAC name of 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The IUPAC name of 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (CID 3411183) is 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.
What is the SMILES notation for 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The canonical SMILES for 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1sccc1C)O3.
What is the InChIKey of 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The InChIKey is WFMUWYCRECFWPZ-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-11-13-31-19(17)20-22(14-25,15-26)23(16-27)18-10-8-6-4-2-3-5-7-9-12-24(18,29-20)30-21(23)28/h11,13,18,20,28H,2-10,12H2,1H3/b28-21+.
What are the key properties of 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile has a molecular weight of 436.58 g/mol, XLogP of 5.91, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is sourced from PubChem (CID 3411183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).