ethyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 198887
• Molecular Formular: C23H27N3O3S2
• Molecular Mass: 457.60878
• Monoisotopic Mass: 457.14938374
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=S)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: CCOC(=O)c1c(NC(=S)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)sc2c1CCCC2
• InChI: InChI=1S/C23H27N3O3S2/c1-2-29-22(28)20-16-6-3-4-8-18(16)31-21(20)24-23(30)25-11-14-10-15(13-25)17-7-5-9-19(27)26(17)12-14/h5,7,9,14-15H,2-4,6,8,10-13H2,1H3,(H,24,30)
• InChIKey: OPECUGOITRWSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• PubChem SID: 164254797
• PubChem CID: 1803064

CALCULATED PROPERTIES

• Acid pKa: 9.041769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6689553
• LogD (pH = 7.4): 4.65977
• Log P: 4.6690736
• Molar Refractivity: 130.0768 cm^3
• Polarizability: 48.10038 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds