(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-4-(methylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 222355
• Molecular Formular: C20H23N5O5S2
• Molecular Mass: 477.55712
• Monoisotopic Mass: 477.11406086
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nccs1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1nccs1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H23N5O5S2/c1-29-15-8-12-14(9-16(15)30-2)22-11-25(19(12)28)10-17(26)23-13(4-6-31-3)18(27)24-20-21-5-7-32-20/h5,7-9,11,13H,4,6,10H2,1-3H3,(H,23,26)(H,21,24,27)/t13-/m0/s1
• InChIKey: ADFRWIASMPPSOQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-4-(methylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-4-(methylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

Database IDs

• PubChem SID: 164278265
• PubChem CID: 39377987

CALCULATED PROPERTIES

• Acid pKa: 10.519048
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0027943
• LogD (pH = 7.4): 1.0029953
• Log P: 1.0033127
• Molar Refractivity: 124.1522 cm^3
• Polarizability: 45.920513 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds