ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclotrideca[b]thiophene-3-carboxylate

• ChemBase ID: 26660
• Molecular Formular: C18H29NO2S
• Molecular Mass: 323.49336
• Monoisotopic Mass: 323.19190017
• SMILES: c1(c(sc2c1CCCCCCCCCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCCCCCCCCC2
• InChI: InChI=1S/C18H29NO2S/c1-2-21-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15(14)22-17(16)19/h2-13,19H2,1H3
• InChIKey: SXFRJEHYTUUCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclotrideca[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclotrideca[b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03074527
• PubChem SID: 160989967
• PubChem CID: 3469310

CALCULATED PROPERTIES

• Acid pKa: 18.617496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.797717
• LogD (pH = 7.4): 6.797717
• Log P: 6.797717
• Molar Refractivity: 93.4253 cm^3
• Polarizability: 35.756306 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false