N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H30BrN3O7S — CID 19057590

About N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19057590) has the molecular formula C35H30BrN3O7S and a molecular weight of 716.61 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19057590
• Molecular Formula: C35H30BrN3O7S
• Molecular Weight: 716.61 g/mol
• Exact Mass: 715.10
• IUPAC Name: N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)c2)c(OC)c1OC
• InChI: InChI=1S/C35H30BrN3O7S/c1-44-28-17-12-22(31(45-2)32(28)46-3)18-27(38-33(41)21-8-5-4-6-9-21)34(42)37-24-10-7-11-26(19-24)47-29-20-30(40)39(35(29)43)25-15-13-23(36)14-16-25/h4-19,29H,20H2,1-3H3,(H,37,42)(H,38,41)/b27-18-
• InChIKey: XGBDEAJKORJHBP-IMRQLAEWSA-N
• XLogP: 6.31
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.61
LogP ≤ 5	6.31
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 N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19057590) is N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)c2)c(OC)c1OC.

What is the InChIKey of N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is XGBDEAJKORJHBP-IMRQLAEWSA-N. The full InChI is InChI=1S/C35H30BrN3O7S/c1-44-28-17-12-22(31(45-2)32(28)46-3)18-27(38-33(41)21-8-5-4-6-9-21)34(42)37-24-10-7-11-26(19-24)47-29-20-30(40)39(35(29)43)25-15-13-23(36)14-16-25/h4-19,29H,20H2,1-3H3,(H,37,42)(H,38,41)/b27-18-.

What are the key properties of N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 716.61 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19057590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).