N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C46H35ClN4O5S — CID 19057633

About N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19057633) has the molecular formula C46H35ClN4O5S and a molecular weight of 791.33 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19057633
• Molecular Formula: C46H35ClN4O5S
• Molecular Weight: 791.33 g/mol
• Exact Mass: 790.20
• IUPAC Name: N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCn1c2ccccc2c2cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3cccc(SC4CC(=O)N(c5ccc(Oc6ccc(Cl)cc6)cc5)C4=O)c3)ccc21
• InChI: InChI=1S/C46H35ClN4O5S/c1-2-50-40-14-7-6-13-37(40)38-25-29(15-24-41(38)50)26-39(49-44(53)30-9-4-3-5-10-30)45(54)48-32-11-8-12-36(27-32)57-42-28-43(52)51(46(42)55)33-18-22-35(23-19-33)56-34-20-16-31(47)17-21-34/h3-27,42H,2,28H2,1H3,(H,48,54)(H,49,53)/b39-26-
• InChIKey: ATPKKEWCGWTXNM-ZSBPYGRISA-N
• XLogP: 10.09
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.33
LogP ≤ 5	10.09
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-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19057633) is N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is CCn1c2ccccc2c2cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3cccc(SC4CC(=O)N(c5ccc(Oc6ccc(Cl)cc6)cc5)C4=O)c3)ccc21.

What is the InChIKey of N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ATPKKEWCGWTXNM-ZSBPYGRISA-N. The full InChI is InChI=1S/C46H35ClN4O5S/c1-2-50-40-14-7-6-13-37(40)38-25-29(15-24-41(38)50)26-39(49-44(53)30-9-4-3-5-10-30)45(54)48-32-11-8-12-36(27-32)57-42-28-43(52)51(46(42)55)33-18-22-35(23-19-33)56-34-20-16-31(47)17-21-34/h3-27,42H,2,28H2,1H3,(H,48,54)(H,49,53)/b39-26-.

What are the key properties of N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 791.33 g/mol, XLogP of 10.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19057633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).