(2E)-3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 16442
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: c12c(sc(c1C#N)NC(=O)/C=C/C(=O)O)CC(CC2)C
• Canonical SMILES: N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCC(C2)C
• InChI: InChI=1S/C14H14N2O3S/c1-8-2-3-9-10(7-15)14(20-11(9)6-8)16-12(17)4-5-13(18)19/h4-5,8H,2-3,6H2,1H3,(H,16,17)(H,18,19)/b5-4+
• InChIKey: MSOUYIUVVDCPNH-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]prop-2-enoic acid
• Synonyms: (E)-3-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl)-acrylic acid

Database IDs

• MDL Number: MFCD01127602
• PubChem SID: 160979749
• PubChem CID: 5770061

CALCULATED PROPERTIES

• Acid pKa: 2.7751396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4052134
• LogD (pH = 7.4): -0.42853206
• Log P: 3.0676343
• Molar Refractivity: 76.8405 cm^3
• Polarizability: 28.064749 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false