ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C37H33N3O8S — CID 124657270

About ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 124657270) has the molecular formula C37H33N3O8S and a molecular weight of 679.75 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 124657270
• Molecular Formula: C37H33N3O8S
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.20
• IUPAC Name: ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C(=C\c4cccc(OC)c4OC)NC(=O)c4ccccc4)c3)C2=O)cc1
• InChI: InChI=1S/C37H33N3O8S/c1-4-48-37(45)24-16-18-27(19-17-24)40-32(41)22-31(36(40)44)49-28-14-9-13-26(21-28)38-35(43)29(39-34(42)23-10-6-5-7-11-23)20-25-12-8-15-30(46-2)33(25)47-3/h5-21,31H,4,22H2,1-3H3,(H,38,43)(H,39,42)/b29-20+/t31-/m0/s1
• InChIKey: NOKXJZBFPKSULB-GJKZIJEQSA-N
• XLogP: 5.71
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 124657270) is ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C(=C\c4cccc(OC)c4OC)NC(=O)c4ccccc4)c3)C2=O)cc1.

What is the InChIKey of ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is NOKXJZBFPKSULB-GJKZIJEQSA-N. The full InChI is InChI=1S/C37H33N3O8S/c1-4-48-37(45)24-16-18-27(19-17-24)40-32(41)22-31(36(40)44)49-28-14-9-13-26(21-28)38-35(43)29(39-34(42)23-10-6-5-7-11-23)20-25-12-8-15-30(46-2)33(25)47-3/h5-21,31H,4,22H2,1-3H3,(H,38,43)(H,39,42)/b29-20+/t31-/m0/s1.

What are the key properties of ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 679.75 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 124657270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).