2-chloro-N-{10,14-dioxa-4-thia-6-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl}acetamide

• ChemBase ID: 260523
• Molecular Formular: C12H11ClN2O3S
• Molecular Mass: 298.74534
• Monoisotopic Mass: 298.0178909
• SMILES: c1(nc2c(s1)cc1c(c2)OCCCO1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C12H11ClN2O3S/c13-6-11(16)15-12-14-7-4-8-9(5-10(7)19-12)18-3-1-2-17-8/h4-5H,1-3,6H2,(H,14,15,16)
• InChIKey: LXGDMWWDRBYQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{10,14-dioxa-4-thia-6-azatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,5,7-tetraen-5-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{10,14-dioxa-4-thia-6-azatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,5,7-tetraen-5-yl}acetamide
• Synonyms: 2-chloro-N-{10,14-dioxa-4-thia-6-azatricyclo[7.5.0.0^{3,7}]tetradeca-1,3(7),5,8-tetraen-5-yl}acetamide

Database IDs

• PubChem SID: 164316433
• PubChem CID: 71758710

CALCULATED PROPERTIES

• Acid pKa: 10.576694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.145863
• LogD (pH = 7.4): 2.1455936
• Log P: 2.1458683
• Molar Refractivity: 72.041 cm^3
• Polarizability: 28.557295 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.25

Product Information

• Purity: 95%