2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile

C16H13N3OS — CID 65344033

IUPAC2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile
SMILESCOc1ccc(Cn2ccnc2-c2cccs2)cc1C#N
InChIInChI=1S/C16H13N3OS/c1-20-14-5-4-12(9-13(14)10-17)11-19-7-6-18-16(19)15-3-2-8-21-15/h2-9H,11H2,1H3
InChIKeySCGHXBSGMWUBCZ-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.54
Rot. Bonds4

About 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile

2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile (PubChem CID 65344033) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile
PubChem CID65344033
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile
SMILESCOc1ccc(Cn2ccnc2-c2cccs2)cc1C#N
InChIInChI=1S/C16H13N3OS/c1-20-14-5-4-12(9-13(14)10-17)11-19-7-6-18-16(19)15-3-2-8-21-15/h2-9H,11H2,1H3
InChIKeySCGHXBSGMWUBCZ-UHFFFAOYSA-N
XLogP3.54
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile (CID 65344033) is 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile is COc1ccc(Cn2ccnc2-c2cccs2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is SCGHXBSGMWUBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-20-14-5-4-12(9-13(14)10-17)11-19-7-6-18-16(19)15-3-2-8-21-15/h2-9H,11H2,1H3.
What are the key properties of 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile?
2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 65344033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).