methyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate

• ChemBase ID: 215584
• Molecular Formular: C28H37N3O3S2
• Molecular Mass: 527.74168
• Monoisotopic Mass: 527.22763406
• SMILES: c1(c(c2c(s1)CCCCCCCCCC2)C(=O)OC)NC(=S)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COC(=O)c1c(NC(=S)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C28H37N3O3S2/c1-34-27(33)25-21-11-8-6-4-2-3-5-7-9-13-23(21)36-26(25)29-28(35)30-16-19-15-20(18-30)22-12-10-14-24(32)31(22)17-19/h10,12,14,19-20H,2-9,11,13,15-18H2,1H3,(H,29,35)
• InChIKey: DRUGVBYYQNRBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate

Database IDs

• PubChem SID: 164271494
• PubChem CID: 5304614

CALCULATED PROPERTIES

• Acid pKa: 9.0419655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9795594
• LogD (pH = 7.4): 6.970378
• Log P: 6.9796777
• Molar Refractivity: 152.9342 cm^3
• Polarizability: 57.29431 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds