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

C40H32ClN3O7S — CID 99679654

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

N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679654) has the molecular formula C40H32ClN3O7S and a molecular weight of 734.23 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-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-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679654
• Molecular Formula: C40H32ClN3O7S
• Molecular Weight: 734.23 g/mol
• Exact Mass: 733.16
• IUPAC Name: N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-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(c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)c2)c1OC
• InChI: InChI=1S/C40H32ClN3O7S/c1-49-34-13-6-10-26(37(34)50-2)22-33(43-38(46)25-8-4-3-5-9-25)39(47)42-28-11-7-12-32(23-28)52-35-24-36(45)44(40(35)48)29-16-20-31(21-17-29)51-30-18-14-27(41)15-19-30/h3-23,35H,24H2,1-2H3,(H,42,47)(H,43,46)/b33-22-/t35-/m0/s1
• InChIKey: QTNZXJNJROBSIX-HRDPZVOISA-N
• XLogP: 7.98
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.23
LogP ≤ 5	7.98
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-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-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-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 99679654) is N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-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-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-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-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-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(c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)c2)c1OC.

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

The InChIKey is QTNZXJNJROBSIX-HRDPZVOISA-N. The full InChI is InChI=1S/C40H32ClN3O7S/c1-49-34-13-6-10-26(37(34)50-2)22-33(43-38(46)25-8-4-3-5-9-25)39(47)42-28-11-7-12-32(23-28)52-35-24-36(45)44(40(35)48)29-16-20-31(21-17-29)51-30-18-14-27(41)15-19-30/h3-23,35H,24H2,1-2H3,(H,42,47)(H,43,46)/b33-22-/t35-/m0/s1.

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

N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 734.23 g/mol, XLogP of 7.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).