3-(4-chlorobenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine

• ChemBase ID: 14571
• Molecular Formular: C14H12ClNOS
• Molecular Mass: 277.76918
• Monoisotopic Mass: 277.03281269
• SMILES: c12c(C(=O)c3ccc(cc3)Cl)c(sc1CCC2)N
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C14H12ClNOS/c15-9-6-4-8(5-7-9)13(17)12-10-2-1-3-11(10)18-14(12)16/h4-7H,1-3,16H2
• InChIKey: ZXCMGFVABPBNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• Synonyms: (2-amino-5,6-dihydro-4H-cyclopenta[b]thien-3-yl)(4-chlorophenyl)methanone; (2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-chloro-phenyl)-methanone

Database IDs

• CAS Number: 304018-04-0
• MDL Number: MFCD03118410
• PubChem SID: 160977878
• PubChem CID: 859628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9442806
• LogD (pH = 7.4): 4.9442806
• Log P: 4.9442806
• Molar Refractivity: 75.2237 cm^3
• Polarizability: 28.286509 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.682

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%