3-(3-methoxyphenyl)-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 116790
• Molecular Formular: C17H13N3O2S
• Molecular Mass: 323.36902
• Monoisotopic Mass: 323.07284767
• SMILES: c12c(=O)n(c(=S)[nH]c1c1c([nH]2)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=S)[nH]c2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C17H13N3O2S/c1-22-11-6-4-5-10(9-11)20-16(21)15-14(19-17(20)23)12-7-2-3-8-13(12)18-15/h2-9,18H,1H3,(H,19,23)
• InChIKey: QDRKFMNVRPKHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)-2-sulfanylidene-1H,5H-pyrimido[5,4-b]indol-4-one
• Synonyms: 3-(3-methoxyphenyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrimido[5,4-b]indol-4-one

Database IDs

• MDL Number: MFCD11986865
• PubChem SID: 162102203
• PubChem CID: 2049510

CALCULATED PROPERTIES

• Acid pKa: 8.166445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3786554
• LogD (pH = 7.4): 3.3146162
• Log P: 3.3795435
• Molar Refractivity: 93.8685 cm^3
• Polarizability: 36.370865 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.952

Product Information

• Purity: 95+%