2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 6391
• Molecular Formular: C15H12Cl2N4OS
• Molecular Mass: 367.25298
• Monoisotopic Mass: 366.01088738
• SMILES: Clc1cc(Cl)ccc1c1nc(N)nc2sc(cc12)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
• InChIKey: YPEOXUOUTBMBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE

Database IDs

• PubChem SID: 162103404
• PubChem CID: 44129601

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9477181
• LogD (pH = 7.4): 3.94781
• Log P: 3.9478111
• Molar Refractivity: 93.543 cm^3
• Polarizability: 36.46041 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.76
• LOG S: -5.13
• Solubility (Water): 2.75e-03 g/l

DETAILS

DrugBank - DB08789

Drug information: experimental