4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile

C16H15BrN2S — CID 82689880

IUPAC4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCc3sc(Br)cc32)cc1
InChIInChI=1S/C16H15BrN2S/c17-16-8-13-14(2-1-3-15(13)20-16)19-10-12-6-4-11(9-18)5-7-12/h4-8,14,19H,1-3,10H2
InChIKeyWYDWBXQTOQPKNW-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.55
Rot. Bonds3

About 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile

4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile (PubChem CID 82689880) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
PubChem CID82689880
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCc3sc(Br)cc32)cc1
InChIInChI=1S/C16H15BrN2S/c17-16-8-13-14(2-1-3-15(13)20-16)19-10-12-6-4-11(9-18)5-7-12/h4-8,14,19H,1-3,10H2
InChIKeyWYDWBXQTOQPKNW-UHFFFAOYSA-N
XLogP4.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile (CID 82689880) is 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNC2CCCc3sc(Br)cc32)cc1.
What is the InChIKey of 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile?
The InChIKey is WYDWBXQTOQPKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c17-16-8-13-14(2-1-3-15(13)20-16)19-10-12-6-4-11(9-18)5-7-12/h4-8,14,19H,1-3,10H2.
What are the key properties of 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile?
4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile has a molecular weight of 347.28 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 82689880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).