N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide

C40H32BrN5O4S2 — CID 19054641

About N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19054641) has the molecular formula C40H32BrN5O4S2 and a molecular weight of 790.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19054641
• Molecular Formula: C40H32BrN5O4S2
• Molecular Weight: 790.77 g/mol
• Exact Mass: 789.11
• IUPAC Name: N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4ccc(Br)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C40H32BrN5O4S2/c1-25(47)46-20-19-32-33(23-42)40(52-35(32)24-46)45-39(50)36(27-9-4-2-5-10-27)51-31-14-8-13-30(22-31)43-38(49)34(21-26-15-17-29(41)18-16-26)44-37(48)28-11-6-3-7-12-28/h2-18,21-22,36H,19-20,24H2,1H3,(H,43,49)(H,44,48)(H,45,50)/b34-21+
• InChIKey: AKBFZNFTHDOGTG-KEIPNQJHSA-N
• XLogP: 8.17
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.77
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19054641) is N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4ccc(Br)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)c2C#N)C1.

What is the InChIKey of N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is AKBFZNFTHDOGTG-KEIPNQJHSA-N. The full InChI is InChI=1S/C40H32BrN5O4S2/c1-25(47)46-20-19-32-33(23-42)40(52-35(32)24-46)45-39(50)36(27-9-4-2-5-10-27)51-31-14-8-13-30(22-31)43-38(49)34(21-26-15-17-29(41)18-16-26)44-37(48)28-11-6-3-7-12-28/h2-18,21-22,36H,19-20,24H2,1H3,(H,43,49)(H,44,48)(H,45,50)/b34-21+.

What are the key properties of N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 790.77 g/mol, XLogP of 8.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19054641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).