4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile

C17H13ClN2S — CID 114909699

IUPAC4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1cc2ccccc2s1
InChIInChI=1S/C17H13ClN2S/c1-11(17-8-12-4-2-3-5-16(12)21-17)20-14-7-6-13(10-19)15(18)9-14/h2-9,11,20H,1H3
InChIKeyVKHSPIZGTNTAEO-UHFFFAOYSA-N
MW312.83 g/mol
LogP5.60
Rot. Bonds3

About 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile

4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile (PubChem CID 114909699) has the molecular formula C17H13ClN2S and a molecular weight of 312.83 g/mol. Its IUPAC name is 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile
PubChem CID114909699
Molecular FormulaC17H13ClN2S
Molecular Weight312.83 g/mol
Exact Mass312.05
IUPAC Name4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1cc2ccccc2s1
InChIInChI=1S/C17H13ClN2S/c1-11(17-8-12-4-2-3-5-16(12)21-17)20-14-7-6-13(10-19)15(18)9-14/h2-9,11,20H,1H3
InChIKeyVKHSPIZGTNTAEO-UHFFFAOYSA-N
XLogP5.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.83
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 114909572
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43347988
4-[1-(2-aminophenyl)ethylamino]-2-chlorobenzonitrile
CID 55151861
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
CID 114909749
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 114909599
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 133346252
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
CID 114910028
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile (CID 114909699) is 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile is CC(Nc1ccc(C#N)c(Cl)c1)c1cc2ccccc2s1.
What is the InChIKey of 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile?
The InChIKey is VKHSPIZGTNTAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2S/c1-11(17-8-12-4-2-3-5-16(12)21-17)20-14-7-6-13(10-19)15(18)9-14/h2-9,11,20H,1H3.
What are the key properties of 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile?
4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile has a molecular weight of 312.83 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 114909699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).