11-tert-butyl-3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 62453
• Molecular Formular: C17H21ClN2S
• Molecular Mass: 320.88004
• Monoisotopic Mass: 320.11139736
• SMILES: c12c(c3c(s2)CC(C(C)(C)C)CC3)c(nc(n1)C1CC1)Cl
• Canonical SMILES: Clc1nc(nc2c1c1CCC(Cc1s2)C(C)(C)C)C1CC1
• InChI: InChI=1S/C17H21ClN2S/c1-17(2,3)10-6-7-11-12(8-10)21-16-13(11)14(18)19-15(20-16)9-4-5-9/h9-10H,4-8H2,1-3H3
• InChIKey: AUSRDCTULOEREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-tert-butyl-3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 11-tert-butyl-3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene
• Synonyms: 7-tert-Butyl-4-chloro-2-cyclopropyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD08898964
• PubChem SID: 162028192
• PubChem CID: 18524318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.281244
• LogD (pH = 7.4): 6.2812476
• Log P: 6.2812476
• Molar Refractivity: 89.4983 cm^3
• Polarizability: 34.55619 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false