N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-[(naphthalen-2-yl)amino]-N-phenylacetamide

• ChemBase ID: 235634
• Molecular Formular: C22H20N2O3S
• Molecular Mass: 392.4708
• Monoisotopic Mass: 392.11946351
• SMILES: S1(=O)(=O)CC(C=C1)N(C(=O)CNc1cc2c(cc1)cccc2)c1ccccc1
• Canonical SMILES: O=C(N(C1C=CS(=O)(=O)C1)c1ccccc1)CNc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H20N2O3S/c25-22(15-23-19-11-10-17-6-4-5-7-18(17)14-19)24(20-8-2-1-3-9-20)21-12-13-28(26,27)16-21/h1-14,21,23H,15-16H2
• InChIKey: FPHCRBVZQKQXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(naphthalen-2-yl)amino]-N-phenylacetamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(naphthalen-2-ylamino)-N-phenylacetamide
• Synonyms: N-(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)-2-(naphthalen-2-ylamino)-N-phenylacetamide

Database IDs

• MDL Number: MFCD22369799
• PubChem SID: 164291544
• PubChem CID: 71755549

CALCULATED PROPERTIES

• Acid pKa: 14.233373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3079426
• LogD (pH = 7.4): 2.3080983
• Log P: 2.3081005
• Molar Refractivity: 110.6409 cm^3
• Polarizability: 44.016853 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%