2-amino-N-cyclopropyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase ID: 26602
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: c1(c(sc2c1CCC2)N)C(=O)NC1CC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)NC1CC1
• InChI: InChI=1S/C11H14N2OS/c12-10-9(11(14)13-6-4-5-6)7-2-1-3-8(7)15-10/h6H,1-5,12H2,(H,13,14)
• InChIKey: MYEHOGZQWBRXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclopropyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-cyclopropyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• Synonyms: 2-amino-N-cyclopropyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide; 2-Amino-N-cyclopropyl-5,6-dihydro-4H-cyclopenta-[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422653
• PubChem SID: 160989909
• PubChem CID: 4469616

CALCULATED PROPERTIES

• Acid pKa: 15.949653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4207618
• LogD (pH = 7.4): 2.4207637
• Log P: 2.4207637
• Molar Refractivity: 61.0297 cm^3
• Polarizability: 22.421497 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.025

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%