N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C29H27N3O6S — CID 18893593

About N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 18893593) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 18893593
• Molecular Formula: C29H27N3O6S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.16
• IUPAC Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC3CC(=O)N(C)C3=O)cc2)c1
• InChI: InChI=1S/C29H27N3O6S/c1-32-26(33)17-25(29(32)36)39-22-12-9-20(10-13-22)30-28(35)23(31-27(34)18-7-5-4-6-8-18)16-19-15-21(37-2)11-14-24(19)38-3/h4-16,25H,17H2,1-3H3,(H,30,35)(H,31,34)/b23-16-
• InChIKey: SYMPRRLCHJUKKP-KQWNVCNZSA-N
• XLogP: 3.96
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.96
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)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 18893593) is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC3CC(=O)N(C)C3=O)cc2)c1.

What is the InChIKey of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SYMPRRLCHJUKKP-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-32-26(33)17-25(29(32)36)39-22-12-9-20(10-13-22)30-28(35)23(31-27(34)18-7-5-4-6-8-18)16-19-15-21(37-2)11-14-24(19)38-3/h4-16,25H,17H2,1-3H3,(H,30,35)(H,31,34)/b23-16-.

What are the key properties of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 545.62 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 18893593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).