2-(2-chloroethyl)-1-benzothiophen-4-amine

C10H10ClNS — CID 175376475

IUPAC2-(2-chloroethyl)-1-benzothiophen-4-amine
SMILESNc1cccc2sc(CCCl)cc12
InChIInChI=1S/C10H10ClNS/c11-5-4-7-6-8-9(12)2-1-3-10(8)13-7/h1-3,6H,4-5,12H2
InChIKeyRUUOGRAMXHWCBW-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.26
Rot. Bonds2

About 2-(2-chloroethyl)-1-benzothiophen-4-amine

2-(2-chloroethyl)-1-benzothiophen-4-amine (PubChem CID 175376475) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-benzothiophen-4-amine
PubChem CID175376475
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name2-(2-chloroethyl)-1-benzothiophen-4-amine
SMILESNc1cccc2sc(CCCl)cc12
InChIInChI=1S/C10H10ClNS/c11-5-4-7-6-8-9(12)2-1-3-10(8)13-7/h1-3,6H,4-5,12H2
InChIKeyRUUOGRAMXHWCBW-UHFFFAOYSA-N
XLogP3.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-benzothiophen-4-amine?
The IUPAC name of 2-(2-chloroethyl)-1-benzothiophen-4-amine (CID 175376475) is 2-(2-chloroethyl)-1-benzothiophen-4-amine.
What is the SMILES notation for 2-(2-chloroethyl)-1-benzothiophen-4-amine?
The canonical SMILES for 2-(2-chloroethyl)-1-benzothiophen-4-amine is Nc1cccc2sc(CCCl)cc12.
What is the InChIKey of 2-(2-chloroethyl)-1-benzothiophen-4-amine?
The InChIKey is RUUOGRAMXHWCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c11-5-4-7-6-8-9(12)2-1-3-10(8)13-7/h1-3,6H,4-5,12H2.
What are the key properties of 2-(2-chloroethyl)-1-benzothiophen-4-amine?
2-(2-chloroethyl)-1-benzothiophen-4-amine has a molecular weight of 211.72 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-benzothiophen-4-amine is sourced from PubChem (CID 175376475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).