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

C37H33N3O7S — CID 21172679

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

ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172679) has the molecular formula C37H33N3O7S and a molecular weight of 663.75 g/mol. Its IUPAC name is ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172679
• Molecular Formula: C37H33N3O7S
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.20
• IUPAC Name: ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(OCC)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C37H33N3O7S/c1-3-46-29-18-10-24(11-19-29)22-31(39-34(42)25-8-6-5-7-9-25)35(43)38-27-14-20-30(21-15-27)48-32-23-33(41)40(36(32)44)28-16-12-26(13-17-28)37(45)47-4-2/h5-22,32H,3-4,23H2,1-2H3,(H,38,43)(H,39,42)/b31-22-
• InChIKey: FURNBWCGRLXFMC-VAMRJTSQSA-N
• XLogP: 6.10
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172679) is ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(OCC)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1.

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

The InChIKey is FURNBWCGRLXFMC-VAMRJTSQSA-N. The full InChI is InChI=1S/C37H33N3O7S/c1-3-46-29-18-10-24(11-19-29)22-31(39-34(42)25-8-6-5-7-9-25)35(43)38-27-14-20-30(21-15-27)48-32-23-33(41)40(36(32)44)28-16-12-26(13-17-28)37(45)47-4-2/h5-22,32H,3-4,23H2,1-2H3,(H,38,43)(H,39,42)/b31-22-.

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

ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 663.75 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).