2-({5-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)aniline

• ChemBase ID: 81660
• Molecular Formular: C13H11N3S2
• Molecular Mass: 273.37654
• Monoisotopic Mass: 273.03943937
• SMILES: s1c2ncnc(c2c(c1)C)Sc1c(cccc1)N
• Canonical SMILES: Nc1ccccc1Sc1ncnc2c1c(C)cs2
• InChI: InChI=1S/C13H11N3S2/c1-8-6-17-12-11(8)13(16-7-15-12)18-10-5-3-2-4-9(10)14/h2-7H,14H2,1H3
• InChIKey: ZAHRXNPMQCLHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)aniline
• IUPAC Traditional name: 2-({5-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)aniline
• Synonyms: 2-[(5-Methylthieno[2,3-d]pyrimidin-4-yl)thio]aniline

Database IDs

• CAS Number: 175137-24-3
• MDL Number: MFCD00110570
• PubChem SID: 162068779
• PubChem CID: 2777589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7598076
• LogD (pH = 7.4): 3.7609107
• Log P: 3.7609248
• Molar Refractivity: 78.7542 cm^3
• Polarizability: 29.599812 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%