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

• ChemBase ID: 222634
• Molecular Formular: C21H25N5O5S2
• Molecular Mass: 491.5837
• Monoisotopic Mass: 491.12971093
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nc(cs1)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1scc(n1)C)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H25N5O5S2/c1-12-10-33-21(23-12)25-19(28)14(5-6-32-4)24-18(27)9-26-11-22-15-8-17(31-3)16(30-2)7-13(15)20(26)29/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,24,27)(H,23,25,28)/t14-/m0/s1
• InChIKey: FYPJCOQIEIALFW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278544
• PubChem CID: 39378316

CALCULATED PROPERTIES

• Acid pKa: 10.534573
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1341648
• LogD (pH = 7.4): 1.1343758
• Log P: 1.1346829
• Molar Refractivity: 128.7437 cm^3
• Polarizability: 47.666862 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