3-{8-chloro-4H-thieno[3,2-c]chromen-2-yl}-1-(2,4-dichlorophenyl)prop-2-en-1-one

• ChemBase ID: 86062
• Molecular Formular: C20H11Cl3O2S
• Molecular Mass: 421.72414
• Monoisotopic Mass: 419.95453363
• SMILES: s1c2c(cc1/C=C/C(=O)c1c(cc(cc1)Cl)Cl)COc1ccc(cc21)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)/C=C/c1cc2c(s1)c1cc(Cl)ccc1OC2
• InChI: InChI=1S/C20H11Cl3O2S/c21-12-2-6-19-16(8-12)20-11(10-25-19)7-14(26-20)3-5-18(24)15-4-1-13(22)9-17(15)23/h1-9H,10H2
• InChIKey: NXYWHFNATNHVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-chloro-4H-thieno[3,2-c]chromen-2-yl}-1-(2,4-dichlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-{8-chloro-4H-thieno[3,2-c]chromen-2-yl}-1-(2,4-dichlorophenyl)prop-2-en-1-one
• Synonyms: 3-(8-chloro-4H-thieno[3,2-c]chromen-2-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115069
• PubChem SID: 162073178
• PubChem CID: 5712452

CALCULATED PROPERTIES

• Acid pKa: 15.053494
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.852828
• LogD (pH = 7.4): 6.852828
• Log P: 6.852828
• Molar Refractivity: 108.1194 cm^3
• Polarizability: 42.349663 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false