4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile

C20H16N2S — CID 144775915

IUPAC4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile
SMILESCc1ccc(/C=C/c2cccc(C3=C(C#N)NC4CC4=C3)c2)s1
InChIInChI=1S/C20H16N2S/c1-13-5-7-17(23-13)8-6-14-3-2-4-15(9-14)18-10-16-11-19(16)22-20(18)12-21/h2-10,19,22H,11H2,1H3/b8-6+
InChIKeyPTBWOIUEOLOOLS-SOFGYWHQSA-N
MW316.43 g/mol
LogP4.76
Rot. Bonds3

About 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile

4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile (PubChem CID 144775915) has the molecular formula C20H16N2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile
PubChem CID144775915
Molecular FormulaC20H16N2S
Molecular Weight316.43 g/mol
Exact Mass316.10
IUPAC Name4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile
SMILESCc1ccc(/C=C/c2cccc(C3=C(C#N)NC4CC4=C3)c2)s1
InChIInChI=1S/C20H16N2S/c1-13-5-7-17(23-13)8-6-14-3-2-4-15(9-14)18-10-16-11-19(16)22-20(18)12-21/h2-10,19,22H,11H2,1H3/b8-6+
InChIKeyPTBWOIUEOLOOLS-SOFGYWHQSA-N
XLogP4.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile?
The IUPAC name of 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile (CID 144775915) is 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile.
What is the SMILES notation for 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile?
The canonical SMILES for 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile is Cc1ccc(/C=C/c2cccc(C3=C(C#N)NC4CC4=C3)c2)s1.
What is the InChIKey of 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile?
The InChIKey is PTBWOIUEOLOOLS-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H16N2S/c1-13-5-7-17(23-13)8-6-14-3-2-4-15(9-14)18-10-16-11-19(16)22-20(18)12-21/h2-10,19,22H,11H2,1H3/b8-6+.
What are the key properties of 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile?
4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile has a molecular weight of 316.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile is sourced from PubChem (CID 144775915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).