methyl 2-chloro-5-{[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioyl]amino}benzoate

• ChemBase ID: 204813
• Molecular Formular: C24H30ClN3O2S
• Molecular Mass: 460.0319
• Monoisotopic Mass: 459.1747259
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C24H30ClN3O2S/c1-30-23(29)19-13-18(7-8-20(19)25)26-24(31)28-10-4-5-15-11-16-12-17(22(15)28)14-27-9-3-2-6-21(16)27/h7-8,11,13,16-17,21-22H,2-6,9-10,12,14H2,1H3,(H,26,31)/t16-,17-,21-,22-/m1/s1
• InChIKey: NCCRPPKOEOFVOW-XWOARTFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-{[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioyl]amino}benzoate
• IUPAC Traditional name: methyl 2-chloro-5-[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioylamino]benzoate

Database IDs

• PubChem SID: 164260723
• PubChem CID: 6351962

CALCULATED PROPERTIES

• Acid pKa: 9.004483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2911947
• LogD (pH = 7.4): 2.6016889
• Log P: 3.8666375
• Molar Refractivity: 131.3198 cm^3
• Polarizability: 50.168808 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds