3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile

C13H17BrN2S — CID 82690628

IUPAC3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile
SMILESCCC(CC#N)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C13H17BrN2S/c1-2-9(6-7-15)16-11-4-3-5-12-10(11)8-13(14)17-12/h8-9,11,16H,2-6H2,1H3
InChIKeyMLDFTNMOVOIIPQ-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.17
Rot. Bonds4

About 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile

3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile (PubChem CID 82690628) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile.

Molecular Properties

Compound Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile
PubChem CID82690628
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile
SMILESCCC(CC#N)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C13H17BrN2S/c1-2-9(6-7-15)16-11-4-3-5-12-10(11)8-13(14)17-12/h8-9,11,16H,2-6H2,1H3
InChIKeyMLDFTNMOVOIIPQ-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile
CID 62842678
2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106023399
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanenitrile
CID 43652102
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol
CID 114151388
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 82690696
(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 104868746
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
CID 82690364
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol
CID 106284632
2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689671
2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686758
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
CID 82689880

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile?
The IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile (CID 82690628) is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile.
What is the SMILES notation for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile?
The canonical SMILES for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile is CCC(CC#N)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile?
The InChIKey is MLDFTNMOVOIIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-2-9(6-7-15)16-11-4-3-5-12-10(11)8-13(14)17-12/h8-9,11,16H,2-6H2,1H3.
What are the key properties of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile?
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile has a molecular weight of 313.26 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile is sourced from PubChem (CID 82690628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).