N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H27Cl2N3O6S — CID 99679778

About N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679778) has the molecular formula C34H27Cl2N3O6S and a molecular weight of 676.58 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679778
• Molecular Formula: C34H27Cl2N3O6S
• Molecular Weight: 676.58 g/mol
• Exact Mass: 675.10
• IUPAC Name: N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3=O)c2)c1OC
• InChI: InChI=1S/C34H27Cl2N3O6S/c1-44-28-13-6-10-21(31(28)45-2)16-26(38-32(41)20-8-4-3-5-9-20)33(42)37-23-11-7-12-24(18-23)46-29-19-30(40)39(34(29)43)27-17-22(35)14-15-25(27)36/h3-18,29H,19H2,1-2H3,(H,37,42)(H,38,41)/b26-16-/t29-/m1/s1
• InChIKey: JLTLZIJXZIPBIU-CWJUKMOQSA-N
• XLogP: 6.84
• TPSA: 114.04 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	676.58
LogP ≤ 5	6.84
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 N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 99679778) is N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3=O)c2)c1OC.

What is the InChIKey of N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JLTLZIJXZIPBIU-CWJUKMOQSA-N. The full InChI is InChI=1S/C34H27Cl2N3O6S/c1-44-28-13-6-10-21(31(28)45-2)16-26(38-32(41)20-8-4-3-5-9-20)33(42)37-23-11-7-12-24(18-23)46-29-19-30(40)39(34(29)43)27-17-22(35)14-15-25(27)36/h3-18,29H,19H2,1-2H3,(H,37,42)(H,38,41)/b26-16-/t29-/m1/s1.

What are the key properties of N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 676.58 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).