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

• ChemBase ID: 231475
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC1OCCC1)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2
• InChI: InChI=1S/C18H24N2O5S/c21-14(7-8-15(22)23)20-18-16(12-5-1-2-6-13(12)26-18)17(24)19-10-11-4-3-9-25-11/h11H,1-10H2,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: NRYGPDHRLIEFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[(oxolan-2-ylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({3-[(oxolan-2-ylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}carbamoyl)propanoic acid
• Synonyms: N-{3-[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl}-succinamic acid

Database IDs

• MDL Number: MFCD03970822
• PubChem SID: 164287385
• PubChem CID: 3746570

CALCULATED PROPERTIES

• Acid pKa: 4.154638
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3481363
• LogD (pH = 7.4): -0.35430875
• Log P: 2.7098558
• Molar Refractivity: 97.7301 cm^3
• Polarizability: 36.70879 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.339

Product Information

• Purity: 95%