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

C35H28ClN3O6S — CID 21172548

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

ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172548) has the molecular formula C35H28ClN3O6S and a molecular weight of 654.14 g/mol. Its IUPAC name is ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172548
• Molecular Formula: C35H28ClN3O6S
• Molecular Weight: 654.14 g/mol
• Exact Mass: 653.14
• IUPAC Name: ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccccc4Cl)NC(=O)c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C35H28ClN3O6S/c1-2-45-35(44)23-12-16-26(17-13-23)39-31(40)21-30(34(39)43)46-27-18-14-25(15-19-27)37-33(42)29(20-24-10-6-7-11-28(24)36)38-32(41)22-8-4-3-5-9-22/h3-20,30H,2,21H2,1H3,(H,37,42)(H,38,41)/b29-20-
• InChIKey: OVMLIHOXQBZKCY-BRPDVVIDSA-N
• XLogP: 6.35
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.14
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172548) is ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)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-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccccc4Cl)NC(=O)c4ccccc4)cc3)C2=O)cc1.

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

The InChIKey is OVMLIHOXQBZKCY-BRPDVVIDSA-N. The full InChI is InChI=1S/C35H28ClN3O6S/c1-2-45-35(44)23-12-16-26(17-13-23)39-31(40)21-30(34(39)43)46-27-18-14-25(15-19-27)37-33(42)29(20-24-10-6-7-11-28(24)36)38-32(41)22-8-4-3-5-9-22/h3-20,30H,2,21H2,1H3,(H,37,42)(H,38,41)/b29-20-.

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

ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 654.14 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).