2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline

C15H12ClNS — CID 58758653

IUPAC2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C15H12ClNS/c16-12-5-6-14(17)11(7-12)9-13-8-10-3-1-2-4-15(10)18-13/h1-8H,9,17H2
InChIKeyMSVHSYLJBWJFMH-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.73
Rot. Bonds2

About 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline

2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline (PubChem CID 58758653) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline
PubChem CID58758653
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C15H12ClNS/c16-12-5-6-14(17)11(7-12)9-13-8-10-3-1-2-4-15(10)18-13/h1-8H,9,17H2
InChIKeyMSVHSYLJBWJFMH-UHFFFAOYSA-N
XLogP4.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.73
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-(1-benzothiophen-2-ylmethyl)-4-chloroaniline?
The IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline (CID 58758653) is 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline.
What is the SMILES notation for 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline?
The canonical SMILES for 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline is Nc1ccc(Cl)cc1Cc1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline?
The InChIKey is MSVHSYLJBWJFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c16-12-5-6-14(17)11(7-12)9-13-8-10-3-1-2-4-15(10)18-13/h1-8H,9,17H2.
What are the key properties of 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline?
2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline has a molecular weight of 273.79 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline is sourced from PubChem (CID 58758653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).