N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline

C16H13Cl2NS — CID 114909675

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
SMILESCC(Nc1cccc(Cl)c1Cl)c1cc2ccccc2s1
InChIInChI=1S/C16H13Cl2NS/c1-10(19-13-7-4-6-12(17)16(13)18)15-9-11-5-2-3-8-14(11)20-15/h2-10,19H,1H3
InChIKeyGIVYDMCSMLNTDC-UHFFFAOYSA-N
MW322.26 g/mol
LogP6.38
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline (PubChem CID 114909675) has the molecular formula C16H13Cl2NS and a molecular weight of 322.26 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
PubChem CID114909675
Molecular FormulaC16H13Cl2NS
Molecular Weight322.26 g/mol
Exact Mass321.01
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
SMILESCC(Nc1cccc(Cl)c1Cl)c1cc2ccccc2s1
InChIInChI=1S/C16H13Cl2NS/c1-10(19-13-7-4-6-12(17)16(13)18)15-9-11-5-2-3-8-14(11)20-15/h2-10,19H,1H3
InChIKeyGIVYDMCSMLNTDC-UHFFFAOYSA-N
XLogP6.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.26
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
2,3-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43439175
N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 114909572
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694
N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 63422025
N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
N-[1-(1-benzothiophen-2-yl)ethyl]-6-fluoropyridin-2-amine
CID 115617458
N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
CID 107633231
4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile
CID 114909699
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
CID 114909796

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline (CID 114909675) is N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline is CC(Nc1cccc(Cl)c1Cl)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline?
The InChIKey is GIVYDMCSMLNTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NS/c1-10(19-13-7-4-6-12(17)16(13)18)15-9-11-5-2-3-8-14(11)20-15/h2-10,19H,1H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline has a molecular weight of 322.26 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline is sourced from PubChem (CID 114909675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).