2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline

C20H14ClNS — CID 134369750

IUPAC2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline
SMILESNc1ccccc1-c1c(-c2ccccc2Cl)sc2ccccc12
InChIInChI=1S/C20H14ClNS/c21-16-10-4-1-7-13(16)20-19(14-8-2-5-11-17(14)22)15-9-3-6-12-18(15)23-20/h1-12H,22H2
InChIKeyLXWMXZOCVJIDAU-UHFFFAOYSA-N
MW335.86 g/mol
LogP6.47
Rot. Bonds2

About 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline

2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline (PubChem CID 134369750) has the molecular formula C20H14ClNS and a molecular weight of 335.86 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline
PubChem CID134369750
Molecular FormulaC20H14ClNS
Molecular Weight335.86 g/mol
Exact Mass335.05
IUPAC Name2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline
SMILESNc1ccccc1-c1c(-c2ccccc2Cl)sc2ccccc12
InChIInChI=1S/C20H14ClNS/c21-16-10-4-1-7-13(16)20-19(14-8-2-5-11-17(14)22)15-9-3-6-12-18(15)23-20/h1-12H,22H2
InChIKeyLXWMXZOCVJIDAU-UHFFFAOYSA-N
XLogP6.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.86
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline?
The IUPAC name of 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline (CID 134369750) is 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline?
The canonical SMILES for 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline is Nc1ccccc1-c1c(-c2ccccc2Cl)sc2ccccc12.
What is the InChIKey of 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline?
The InChIKey is LXWMXZOCVJIDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNS/c21-16-10-4-1-7-13(16)20-19(14-8-2-5-11-17(14)22)15-9-3-6-12-18(15)23-20/h1-12H,22H2.
What are the key properties of 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline?
2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline has a molecular weight of 335.86 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-1-benzothiophen-3-yl]aniline is sourced from PubChem (CID 134369750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).