propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase ID: 5518
• Molecular Formular: C15H20N2O3S2
• Molecular Mass: 340.4609
• Monoisotopic Mass: 340.09153451
• SMILES: [C@@H]1(C(=S)Nc2c(cc(cc2)OC)N1C(=O)OC(C)C)CSC
• Canonical SMILES: CSC[C@H]1C(=S)Nc2c(N1C(=O)OC(C)C)cc(cc2)OC
• InChI: InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1
• InChIKey: GWKIPRVERALPRD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC Traditional name: propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
• Synonyms: (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE

Database IDs

• PubChem SID: 160968946; 99444356
• PubChem CID: 3000493

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.162251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1423624
• LogD (pH = 7.4): 3.0777302
• Log P: 3.1432595
• Molar Refractivity: 94.4571 cm^3
• Polarizability: 36.36638 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.26
• LOG S: -4.53
• Solubility (Water): 1.01e-02 g/l

DETAILS

DrugBank - DB07885

Drug information: experimental