3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 154389
• Molecular Formular: C15H14ClNOS
• Molecular Mass: 291.79576
• Monoisotopic Mass: 291.04846275
• SMILES: c1cc(ccc1C(=O)c1c2c(sc1N)CCCC2)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
• InChIKey: OTZVBZFYMFTYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: (2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-chlorophenyl)methanone; 2-Amino-3-(4-chlorobenzoyl)-5,6,7,8-tetrahydrobenzothiophene; T62

Database IDs

• CAS Number: 40312-34-3
• MDL Number: MFCD02738687
• PubChem SID: 162248528; 24724635
• PubChem CID: 855908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3888493
• LogD (pH = 7.4): 5.3888493
• Log P: 5.3888493
• Molar Refractivity: 79.8247 cm^3
• Polarizability: 30.123007 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ~20 mg/mL; H2O: insoluble
• Apperance: orange crystalline
• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 5.241

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ADORA1(134)

Product Information

• Purity: ≥98% (HPLC); 95%
• Empirical Formula (Hill Notation): C15H14ClNOS

DETAILS

Sigma Aldrich - T7450

Biochem/physiol Actions
Allosteric enhancer of A1 adenosine receptor.