N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C40H37FN4O5S — CID 23101769

About N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 23101769) has the molecular formula C40H37FN4O5S and a molecular weight of 704.82 g/mol. Its IUPAC name is N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 23101769
• Molecular Formula: C40H37FN4O5S
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.25
• IUPAC Name: N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)N3CCN(c4ccccc4F)CC3)cc2)o1
• InChI: InChI=1S/C40H37FN4O5S/c1-27(40(48)45-24-22-44(23-25-45)35-14-8-7-13-33(35)41)51-31-19-16-29(17-20-31)42-39(47)34(43-38(46)28-10-4-3-5-11-28)26-30-18-21-37(50-30)32-12-6-9-15-36(32)49-2/h3-21,26-27H,22-25H2,1-2H3,(H,42,47)(H,43,46)/b34-26+
• InChIKey: RTUFIGNILODMDC-JJNGWGCYSA-N
• XLogP: 7.33
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
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-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 23101769) is N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)N3CCN(c4ccccc4F)CC3)cc2)o1.

What is the InChIKey of N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RTUFIGNILODMDC-JJNGWGCYSA-N. The full InChI is InChI=1S/C40H37FN4O5S/c1-27(40(48)45-24-22-44(23-25-45)35-14-8-7-13-33(35)41)51-31-19-16-29(17-20-31)42-39(47)34(43-38(46)28-10-4-3-5-11-28)26-30-18-21-37(50-30)32-12-6-9-15-36(32)49-2/h3-21,26-27H,22-25H2,1-2H3,(H,42,47)(H,43,46)/b34-26+.

What are the key properties of N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 704.82 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[4-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 23101769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).