{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}formic acid

• ChemBase ID: 249394
• Molecular Formular: C13H15NO5S
• Molecular Mass: 297.3269
• Monoisotopic Mass: 297.06709359
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)C(=O)O
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(=O)O)sc2c1CCCC2
• InChI: InChI=1S/C13H15NO5S/c1-2-19-13(18)9-7-5-3-4-6-8(7)20-11(9)14-10(15)12(16)17/h2-6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: QKMKZLLMYLVVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}formic acid
• IUPAC Traditional name: {[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}formic acid
• Synonyms: {[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}(oxo)acetic acid

Database IDs

• MDL Number: MFCD04035051
• PubChem SID: 164305304
• PubChem CID: 4713522

CALCULATED PROPERTIES

• Acid pKa: 2.3780532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7315088
• LogD (pH = 7.4): 0.19594625
• Log P: 3.7119668
• Molar Refractivity: 73.1758 cm^3
• Polarizability: 27.3303 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%