methyl 2-amino-7-methoxy-4H,5H-naphtho[2,1-b]thiophene-1-carboxylate

• ChemBase ID: 26663
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1(c2c(sc1N)CCc1c2ccc(c1)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)CCc1c2c(C(=O)OC)c(s1)N
• InChI: InChI=1S/C15H15NO3S/c1-18-9-4-5-10-8(7-9)3-6-11-12(10)13(14(16)20-11)15(17)19-2/h4-5,7H,3,6,16H2,1-2H3
• InChIKey: RITWADYAQOVYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-7-methoxy-4H,5H-naphtho[2,1-b]thiophene-1-carboxylate
• IUPAC Traditional name: methyl 2-amino-7-methoxy-4H,5H-naphtho[2,1-b]thiophene-1-carboxylate
• Synonyms: methyl 2-amino-7-methoxy-4,5-dihydronaphtho[2,1-b]thiophene-1-carboxylate; Methyl 2-amino-7-methoxy-4,5-dihydronaphtho-[2,1-b]thiophene-1-carboxylate

Database IDs

• CAS Number: 438199-49-6
• MDL Number: MFCD02853943
• PubChem SID: 160989970
• PubChem CID: 3717343

CALCULATED PROPERTIES

• Acid pKa: 18.394657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9293451
• LogD (pH = 7.4): 3.9293451
• Log P: 3.9293451
• Molar Refractivity: 78.8671 cm^3
• Polarizability: 30.806435 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false