2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

C39H34N4O6S — CID 19308180

About 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (PubChem CID 19308180) has the molecular formula C39H34N4O6S and a molecular weight of 686.79 g/mol. Its IUPAC name is 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
• PubChem CID: 19308180
• Molecular Formula: C39H34N4O6S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.22
• IUPAC Name: 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
• SMILES: COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3C(N)=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C39H34N4O6S/c1-48-29-20-21-34(49-2)27(22-29)23-33(43-37(45)26-14-7-4-8-15-26)38(46)41-28-16-11-17-30(24-28)50-35(25-12-5-3-6-13-25)39(47)42-32-19-10-9-18-31(32)36(40)44/h3-24,35H,1-2H3,(H2,40,44)(H,41,46)(H,42,47)(H,43,45)/b33-23+
• InChIKey: DIBNOWVBXCZQQA-GZZLJNBRSA-N
• XLogP: 6.68
• TPSA: 148.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The IUPAC name of 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (CID 19308180) is 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

What is the SMILES notation for 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The canonical SMILES for 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3C(N)=O)c3ccccc3)c2)c1.

What is the InChIKey of 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The InChIKey is DIBNOWVBXCZQQA-GZZLJNBRSA-N. The full InChI is InChI=1S/C39H34N4O6S/c1-48-29-20-21-34(49-2)27(22-29)23-33(43-37(45)26-14-7-4-8-15-26)38(46)41-28-16-11-17-30(24-28)50-35(25-12-5-3-6-13-25)39(47)42-32-19-10-9-18-31(32)36(40)44/h3-24,35H,1-2H3,(H2,40,44)(H,41,46)(H,42,47)(H,43,45)/b33-23+.

What are the key properties of 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide has a molecular weight of 686.79 g/mol, XLogP of 6.68, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is sourced from PubChem (CID 19308180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).