(2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile

C23H17N5O — CID 122433397

IUPAC(2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile
SMILESCc1cc2c(cc1N1c3c(ccc(C#N)c3C#N)N(C)[C@@H]1C)oc1ncccc12
InChIInChI=1S/C23H17N5O/c1-13-9-17-16-5-4-8-26-23(16)29-21(17)10-20(13)28-14(2)27(3)19-7-6-15(11-24)18(12-25)22(19)28/h4-10,14H,1-3H3/t14-/m0/s1
InChIKeySIQMGFWCJOQCKK-AWEZNQCLSA-N
MW379.42 g/mol
LogP4.97
Rot. Bonds1

About (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile

(2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile (PubChem CID 122433397) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name(2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile
PubChem CID122433397
Molecular FormulaC23H17N5O
Molecular Weight379.42 g/mol
Exact Mass379.14
IUPAC Name(2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile
SMILESCc1cc2c(cc1N1c3c(ccc(C#N)c3C#N)N(C)[C@@H]1C)oc1ncccc12
InChIInChI=1S/C23H17N5O/c1-13-9-17-16-5-4-8-26-23(16)29-21(17)10-20(13)28-14(2)27(3)19-7-6-15(11-24)18(12-25)22(19)28/h4-10,14H,1-3H3/t14-/m0/s1
InChIKeySIQMGFWCJOQCKK-AWEZNQCLSA-N
XLogP4.97
TPSA80.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile
CID 122433271
(2S)-1,2-dimethyl-3-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4,7-dicarbonitrile
CID 122433355
(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
CID 122429245
(2S)-1,2-dimethyl-3-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4,6-dicarbonitrile
CID 122433363
(2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
CID 153430309
7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole
CID 158088120
(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile
CID 122433208
(2S)-2,3-dimethyl-1-(2-methyldibenzofuran-3-yl)-2H-benzimidazole-4-carbonitrile;(2S)-2,3-dimethyl-1-(3-methyldibenzofuran-4-yl)-2H-benzimidazole-4-carbonitrile;(2S)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-2H-benzimidazole-4-carbonitrile;(2S)-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile;(2S)-2,3-dimethyl-1-(2-methyl-6-phenylphenyl)-2H-benzimidazole-4-carbonitrile
CID 160726858
4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139368536
7-methyl-8-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridin-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 140884140
(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
CID 122433488
8-(3-tert-butyl-2-methyl-2H-benzimidazol-1-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 162296936

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile?
The IUPAC name of (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile (CID 122433397) is (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile.
What is the SMILES notation for (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile?
The canonical SMILES for (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile is Cc1cc2c(cc1N1c3c(ccc(C#N)c3C#N)N(C)[C@@H]1C)oc1ncccc12.
What is the InChIKey of (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile?
The InChIKey is SIQMGFWCJOQCKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17N5O/c1-13-9-17-16-5-4-8-26-23(16)29-21(17)10-20(13)28-14(2)27(3)19-7-6-15(11-24)18(12-25)22(19)28/h4-10,14H,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile?
(2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile has a molecular weight of 379.42 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 122433397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).