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

C38H30ClN3O3S — CID 19301776

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

N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301776) has the molecular formula C38H30ClN3O3S and a molecular weight of 644.20 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-[3-[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-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19301776
• Molecular Formula: C38H30ClN3O3S
• Molecular Weight: 644.20 g/mol
• Exact Mass: 643.17
• IUPAC Name: N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SCC(=O)N2c3ccccc3CCc3ccccc32)c1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C38H30ClN3O3S/c39-32-18-7-4-15-29(32)23-33(41-37(44)28-13-2-1-3-14-28)38(45)40-30-16-10-17-31(24-30)46-25-36(43)42-34-19-8-5-11-26(34)21-22-27-12-6-9-20-35(27)42/h1-20,23-24H,21-22,25H2,(H,40,45)(H,41,44)/b33-23-
• InChIKey: KCDWYKPDHAFUAH-SNCSUOKWSA-N
• XLogP: 8.31
• 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	644.20
LogP ≤ 5	8.31
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-(2-chlorophenyl)-3-[3-[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-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19301776) is N-[(Z)-1-(2-chlorophenyl)-3-[3-[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-(2-chlorophenyl)-3-[3-[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-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)N2c3ccccc3CCc3ccccc32)c1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1.

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

The InChIKey is KCDWYKPDHAFUAH-SNCSUOKWSA-N. The full InChI is InChI=1S/C38H30ClN3O3S/c39-32-18-7-4-15-29(32)23-33(41-37(44)28-13-2-1-3-14-28)38(45)40-30-16-10-17-31(24-30)46-25-36(43)42-34-19-8-5-11-26(34)21-22-27-12-6-9-20-35(27)42/h1-20,23-24H,21-22,25H2,(H,40,45)(H,41,44)/b33-23-.

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

N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 644.20 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).