2-amino-N-(3-methoxyphenyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide

• ChemBase ID: 26636
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C17H20N2O2S/c1-21-12-7-5-6-11(10-12)19-17(20)15-13-8-3-2-4-9-14(13)22-16(15)18/h5-7,10H,2-4,8-9,18H2,1H3,(H,19,20)
• InChIKey: HPNIFAPXQWNIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-methoxyphenyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(3-methoxyphenyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
• Synonyms: 2-Amino-N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422675
• PubChem SID: 160989943
• PubChem CID: 17376768

CALCULATED PROPERTIES

• Acid pKa: 11.422218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7042303
• LogD (pH = 7.4): 4.7041945
• Log P: 4.7042336
• Molar Refractivity: 91.0421 cm^3
• Polarizability: 33.575413 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false