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

C38H30BrN3O3S — CID 22193488

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

N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22193488) has the molecular formula C38H30BrN3O3S and a molecular weight of 688.65 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22193488
• Molecular Formula: C38H30BrN3O3S
• Molecular Weight: 688.65 g/mol
• Exact Mass: 687.12
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C38H30BrN3O3S/c39-30-18-14-26(15-19-30)24-33(41-37(44)29-10-2-1-3-11-29)38(45)40-31-20-22-32(23-21-31)46-25-36(43)42-34-12-6-4-8-27(34)16-17-28-9-5-7-13-35(28)42/h1-15,18-24H,16-17,25H2,(H,40,45)(H,41,44)/b33-24-
• InChIKey: AFIHIOHQASLULR-GIBOGKFOSA-N
• XLogP: 8.41
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.65
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22193488) is N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1.

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

The InChIKey is AFIHIOHQASLULR-GIBOGKFOSA-N. The full InChI is InChI=1S/C38H30BrN3O3S/c39-30-18-14-26(15-19-30)24-33(41-37(44)29-10-2-1-3-11-29)38(45)40-31-20-22-32(23-21-31)46-25-36(43)42-34-12-6-4-8-27(34)16-17-28-9-5-7-13-35(28)42/h1-15,18-24H,16-17,25H2,(H,40,45)(H,41,44)/b33-24-.

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

N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 688.65 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).