1-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroquinolin-6-amine

• ChemBase ID: 118743
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: N1(C(=O)c2sccc2)c2c(cc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc2c(c1)CCCN2C(=O)c1cccs1
• InChI: InChI=1S/C14H14N2OS/c15-11-5-6-12-10(9-11)3-1-7-16(12)14(17)13-4-2-8-18-13/h2,4-6,8-9H,1,3,7,15H2
• InChIKey: XIMYGKBPDPDMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroquinolin-6-amine
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-amine
• Synonyms: 1-(2-thienylcarbonyl)-1,2,3,4-tetrahydroquinolin-6-amine

Database IDs

• MDL Number: MFCD09057597
• PubChem SID: 162098730
• PubChem CID: 16642529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4916534
• LogD (pH = 7.4): 2.4975338
• Log P: 2.4976094
• Molar Refractivity: 74.2083 cm^3
• Polarizability: 27.53857 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.949

Product Information

• Purity: 95+%