N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C40H35N3O5S — CID 19301816

About N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301816) has the molecular formula C40H35N3O5S and a molecular weight of 669.80 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19301816
• Molecular Formula: C40H35N3O5S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.23
• IUPAC Name: N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)N3c4ccccc4CCc4ccccc43)c2)cc1OC
• InChI: InChI=1S/C40H35N3O5S/c1-47-36-22-19-27(24-37(36)48-2)23-33(42-39(45)30-13-4-3-5-14-30)40(46)41-31-15-10-16-32(25-31)49-26-38(44)43-34-17-8-6-11-28(34)20-21-29-12-7-9-18-35(29)43/h3-19,22-25H,20-21,26H2,1-2H3,(H,41,46)(H,42,45)/b33-23-
• InChIKey: MJTPWNRFRMMMIU-SNCSUOKWSA-N
• XLogP: 7.67
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19301816) is N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)N3c4ccccc4CCc4ccccc43)c2)cc1OC.

What is the InChIKey of N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MJTPWNRFRMMMIU-SNCSUOKWSA-N. The full InChI is InChI=1S/C40H35N3O5S/c1-47-36-22-19-27(24-37(36)48-2)23-33(42-39(45)30-13-4-3-5-14-30)40(46)41-31-15-10-16-32(25-31)49-26-38(44)43-34-17-8-6-11-28(34)20-21-29-12-7-9-18-35(29)43/h3-19,22-25H,20-21,26H2,1-2H3,(H,41,46)(H,42,45)/b33-23-.

What are the key properties of N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 669.80 g/mol, XLogP of 7.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).