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

C17H17ClN2S — CID 82686782

IUPAC4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CCCc2sc(Cl)cc21)c1ccc(C#N)cc1
InChIInChI=1S/C17H17ClN2S/c1-11(13-7-5-12(10-19)6-8-13)20-15-3-2-4-16-14(15)9-17(18)21-16/h5-9,11,15,20H,2-4H2,1H3
InChIKeyRQRNZBVHOQENKF-UHFFFAOYSA-N
MW316.86 g/mol
LogP5.00
Rot. Bonds3

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

4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile (PubChem CID 82686782) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
PubChem CID82686782
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CCCc2sc(Cl)cc21)c1ccc(C#N)cc1
InChIInChI=1S/C17H17ClN2S/c1-11(13-7-5-12(10-19)6-8-13)20-15-3-2-4-16-14(15)9-17(18)21-16/h5-9,11,15,20H,2-4H2,1H3
InChIKeyRQRNZBVHOQENKF-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687400
2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010747
2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686741
4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
CID 62842476
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82686736
N-[1-(4-bromophenyl)ethyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251736
2-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690616
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011620
2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687709
2-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010979
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82687712

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile (CID 82686782) is 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile is CC(NC1CCCc2sc(Cl)cc21)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile?
The InChIKey is RQRNZBVHOQENKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-11(13-7-5-12(10-19)6-8-13)20-15-3-2-4-16-14(15)9-17(18)21-16/h5-9,11,15,20H,2-4H2,1H3.
What are the key properties of 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile?
4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile has a molecular weight of 316.86 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 82686782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).