methyl 6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)naphthalene-2-carboxylate

• ChemBase ID: 173388
• Molecular Formular: C22H25N3O4S
• Molecular Mass: 427.5166
• Monoisotopic Mass: 427.1565773
• SMILES: C12C(CSC1CCCCC(=O)Nc1cc3c(cc1)cc(cc3)C(=O)OC)NC(=O)N2
• Canonical SMILES: COC(=O)c1ccc2c(c1)ccc(c2)NC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C22H25N3O4S/c1-29-21(27)15-7-6-14-11-16(9-8-13(14)10-15)23-19(26)5-3-2-4-18-20-17(12-30-18)24-22(28)25-20/h6-11,17-18,20H,2-5,12H2,1H3,(H,23,26)(H2,24,25,28)
• InChIKey: BQQWDZIWLRSFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)naphthalene-2-carboxylate
• IUPAC Traditional name: methyl 6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)naphthalene-2-carboxylate
• Synonyms: Methyl N-Biotinyl-6-amino-2-naphthonate

Database IDs

• CAS Number: 1041143-49-0
• PubChem SID: 164229298
• PubChem CID: 4158285

CALCULATED PROPERTIES

• Acid pKa: 13.28719
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7466793
• LogD (pH = 7.4): 2.7466788
• Log P: 2.7466793
• Molar Refractivity: 116.8037 cm^3
• Polarizability: 45.816338 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true