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

C33H27N3O7S — CID 99129533

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

ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 99129533) has the molecular formula C33H27N3O7S and a molecular weight of 609.66 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 99129533
• Molecular Formula: C33H27N3O7S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.16
• IUPAC Name: ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)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/c4ccco4)NC(=O)c4ccccc4)c3)C2=O)cc1
• InChI: InChI=1S/C33H27N3O7S/c1-2-42-33(41)22-13-15-24(16-14-22)36-29(37)20-28(32(36)40)44-26-12-6-10-23(18-26)34-31(39)27(19-25-11-7-17-43-25)35-30(38)21-8-4-3-5-9-21/h3-19,28H,2,20H2,1H3,(H,34,39)(H,35,38)/b27-19-/t28-/m0/s1
• InChIKey: XZYFBLPPQRYISE-PQPBAKKCSA-N
• XLogP: 5.29
• TPSA: 135.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	5.29
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-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 99129533) is ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)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/c4ccco4)NC(=O)c4ccccc4)c3)C2=O)cc1.

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

The InChIKey is XZYFBLPPQRYISE-PQPBAKKCSA-N. The full InChI is InChI=1S/C33H27N3O7S/c1-2-42-33(41)22-13-15-24(16-14-22)36-29(37)20-28(32(36)40)44-26-12-6-10-23(18-26)34-31(39)27(19-25-11-7-17-43-25)35-30(38)21-8-4-3-5-9-21/h3-19,28H,2,20H2,1H3,(H,34,39)(H,35,38)/b27-19-/t28-/m0/s1.

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

ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 609.66 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 99129533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).