2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxamide

• ChemBase ID: 26498
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C15H24N2OS/c16-14(18)13-11-9-7-5-3-1-2-4-6-8-10-12(11)19-15(13)17/h1-10,17H2,(H2,16,18)
• InChIKey: ZWYJGZBVZUJYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxamide
• Synonyms: 2-Amino-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD01993635
• PubChem SID: 160989805
• PubChem CID: 2887407

CALCULATED PROPERTIES

• Acid pKa: 15.380866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8435035
• LogD (pH = 7.4): 4.8435035
• Log P: 4.8435035
• Molar Refractivity: 81.1288 cm^3
• Polarizability: 30.482504 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false