N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]-N-(thiophene-2-carbonyl)thiophene-2-carboxamide

• ChemBase ID: 191391
• Molecular Formular: C26H22N4O4S2
• Molecular Mass: 518.60728
• Monoisotopic Mass: 518.1082472
• SMILES: N1(N(C(=O)c2sccc2)C(=O)c2sccc2)C(=O)[C@H]2N(C(c3c(C2)c2c([nH]3)cccc2)(C)C)C(=O)C1
• Canonical SMILES: O=C(N(C(=O)c1cccs1)N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)c1cccs1
• InChI: InChI=1S/C26H22N4O4S2/c1-26(2)22-16(15-7-3-4-8-17(15)27-22)13-18-23(32)28(14-21(31)29(18)26)30(24(33)19-9-5-11-35-19)25(34)20-10-6-12-36-20/h3-12,18,27H,13-14H2,1-2H3/t18-/m0/s1
• InChIKey: RIQWCNUTEKZUDY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]-N-(thiophene-2-carbonyl)thiophene-2-carboxamide

Database IDs

• PubChem SID: 164247301
• PubChem CID: 1769767

CALCULATED PROPERTIES

• Acid pKa: 15.052227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.638613
• LogD (pH = 7.4): 3.6386127
• Log P: 3.638613
• Molar Refractivity: 135.7448 cm^3
• Polarizability: 52.32211 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds