5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

C39H33N3O7S — CID 22187241

About 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 22187241) has the molecular formula C39H33N3O7S and a molecular weight of 687.77 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 22187241
• Molecular Formula: C39H33N3O7S
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.20
• IUPAC Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• SMILES: CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1
• InChI: InChI=1S/C39H33N3O7S/c1-2-49-34-16-10-9-15-27(34)23-32(42-36(44)26-13-7-4-8-14-26)37(45)40-28-17-20-30(21-18-28)50-35(25-11-5-3-6-12-25)38(46)41-29-19-22-33(43)31(24-29)39(47)48/h3-24,35,43H,2H2,1H3,(H,40,45)(H,41,46)(H,42,44)(H,47,48)/b32-23-
• InChIKey: ZVHNHPGFFCSHJS-SJIPCVTESA-N
• XLogP: 7.37
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (CID 22187241) is 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1.

What is the InChIKey of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is ZVHNHPGFFCSHJS-SJIPCVTESA-N. The full InChI is InChI=1S/C39H33N3O7S/c1-2-49-34-16-10-9-15-27(34)23-32(42-36(44)26-13-7-4-8-14-26)37(45)40-28-17-20-30(21-18-28)50-35(25-11-5-3-6-12-25)38(46)41-29-19-22-33(43)31(24-29)39(47)48/h3-24,35,43H,2H2,1H3,(H,40,45)(H,41,46)(H,42,44)(H,47,48)/b32-23-.

What are the key properties of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 687.77 g/mol, XLogP of 7.37, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 22187241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).