(2R)-2-methyl-4-[(E)-(thiophen-2-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 197014
• Molecular Formular: C20H18N4O2S
• Molecular Mass: 378.44752
• Monoisotopic Mass: 378.11504684
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1sccc1)C
• Canonical SMILES: O=C1CN(/N=C/c2cccs2)C(=O)[C@@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H18N4O2S/c1-20-18-15(14-6-2-3-7-16(14)22-18)8-9-23(20)17(25)12-24(19(20)26)21-11-13-5-4-10-27-13/h2-7,10-11,22H,8-9,12H2,1H3/b21-11+/t20-/m1/s1
• InChIKey: OHDPMSNOTAYESZ-YUSOBQLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-[(E)-(thiophen-2-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2R)-2-methyl-4-[(E)-(thiophen-2-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164252924
• PubChem CID: 9692063

CALCULATED PROPERTIES

• Acid pKa: 14.9876795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4930816
• LogD (pH = 7.4): 2.4930863
• Log P: 2.4930866
• Molar Refractivity: 103.8375 cm^3
• Polarizability: 40.18558 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds