ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C39H31Cl2N3O5S — CID 19307282

About ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 19307282) has the molecular formula C39H31Cl2N3O5S and a molecular weight of 724.67 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 19307282
• Molecular Formula: C39H31Cl2N3O5S
• Molecular Weight: 724.67 g/mol
• Exact Mass: 723.14
• IUPAC Name: ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C39H31Cl2N3O5S/c1-2-49-39(48)27-19-21-28(22-20-27)42-38(47)35(25-11-5-3-6-12-25)50-30-16-9-15-29(23-30)43-37(46)34(24-31-32(40)17-10-18-33(31)41)44-36(45)26-13-7-4-8-14-26/h3-24,35H,2H2,1H3,(H,42,47)(H,43,46)(H,44,45)/b34-24+
• InChIKey: KQLFKEOERGZHFN-JGRMKTMXSA-N
• XLogP: 9.05
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.67
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 19307282) is ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

What is the InChIKey of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The InChIKey is KQLFKEOERGZHFN-JGRMKTMXSA-N. The full InChI is InChI=1S/C39H31Cl2N3O5S/c1-2-49-39(48)27-19-21-28(22-20-27)42-38(47)35(25-11-5-3-6-12-25)50-30-16-9-15-29(23-30)43-37(46)34(24-31-32(40)17-10-18-33(31)41)44-36(45)26-13-7-4-8-14-26/h3-24,35H,2H2,1H3,(H,42,47)(H,43,46)(H,44,45)/b34-24+.

What are the key properties of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 724.67 g/mol, XLogP of 9.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 19307282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).