(8R)-6-[(E)-(thiophen-2-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 195991
• Molecular Formular: C19H16N4O2S
• Molecular Mass: 364.42094
• Monoisotopic Mass: 364.09939677
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1sccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(/N=C/c2cccs2)C(=O)[C@@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C19H16N4O2S/c24-18-11-23(20-9-12-4-3-7-26-12)19(25)17-8-14-13-5-1-2-6-15(13)21-16(14)10-22(17)18/h1-7,9,17,21H,8,10-11H2/b20-9+/t17-/m1/s1
• InChIKey: AAQLRWLNCRZNLF-BSNPHMGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-(thiophen-2-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8R)-6-[(E)-(thiophen-2-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164251901
• PubChem CID: 9560525

CALCULATED PROPERTIES

• Acid pKa: 15.228061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0603158
• LogD (pH = 7.4): 2.0603206
• Log P: 2.0603206
• Molar Refractivity: 99.1242 cm^3
• Polarizability: 38.347485 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