[amino(thiophen-2-yl)methylidene]amino ethyl oxalate

• ChemBase ID: 86447
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: N(=C(\c1cccs1)/N)/OC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)O/N=C(/c1cccs1)\N
• InChI: InChI=1S/C9H10N2O4S/c1-2-14-8(12)9(13)15-11-7(10)6-4-3-5-16-6/h3-5H,2H2,1H3,(H2,10,11)
• InChIKey: GBRKCAKIDNMTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(thiophen-2-yl)methylidene]amino ethyl oxalate
• IUPAC Traditional name: [amino(thiophen-2-yl)methylidene]amino ethyl oxalate
• Synonyms: ethyl 2-({[amino(2-thienyl)methylidene]amino}oxy)-2-oxoacetate

Database IDs

• MDL Number: MFCD00177339
• PubChem SID: 162073563
• PubChem CID: 9583021

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8752396
• LogD (pH = 7.4): 1.8752693
• Log P: 1.8752698
• Molar Refractivity: 56.4342 cm^3
• Polarizability: 21.764612 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true