methyl 2-amino-4-[4-(butan-2-yl)phenyl]thiophene-3-carboxylate

• ChemBase ID: 26384
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(csc1N)c1ccc(cc1)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(c1ccc(cc1)c1csc(c1C(=O)OC)N)C
• InChI: InChI=1S/C16H19NO2S/c1-4-10(2)11-5-7-12(8-6-11)13-9-20-15(17)14(13)16(18)19-3/h5-10H,4,17H2,1-3H3
• InChIKey: YISMYZGHMHYBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-[4-(butan-2-yl)phenyl]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-[4-(sec-butyl)phenyl]thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(4-sec-butylphenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350990-15-7
• MDL Number: MFCD01921983
• PubChem SID: 160989691
• PubChem CID: 3792138

CALCULATED PROPERTIES

• Acid pKa: 17.60724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.081038
• LogD (pH = 7.4): 5.081038
• Log P: 5.081038
• Molar Refractivity: 82.9774 cm^3
• Polarizability: 32.78662 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false