methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate

C26H23Cl3N4O4S — CID 139519155

About methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate

methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate (PubChem CID 139519155) has the molecular formula C26H23Cl3N4O4S and a molecular weight of 593.92 g/mol. Its IUPAC name is methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate
• PubChem CID: 139519155
• Molecular Formula: C26H23Cl3N4O4S
• Molecular Weight: 593.92 g/mol
• Exact Mass: 592.05
• IUPAC Name: methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate
• SMILES: COC(=O)CCC(=O)N(C(=S)Nc1cccc2cccnc12)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C26H23Cl3N4O4S/c1-37-22(36)15-14-21(35)33(25(38)31-19-11-5-9-18-10-6-16-30-23(18)19)24(26(27,28)29)32-20(34)13-12-17-7-3-2-4-8-17/h2-13,16,24H,14-15H2,1H3,(H,31,38)(H,32,34)/b13-12+
• InChIKey: IIIHYJLHBNJSGL-OUKQBFOZSA-N
• XLogP: 5.24
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.92
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate?

The IUPAC name of methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate (CID 139519155) is methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate.

What is the SMILES notation for methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate?

The canonical SMILES for methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate is COC(=O)CCC(=O)N(C(=S)Nc1cccc2cccnc12)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate?

The InChIKey is IIIHYJLHBNJSGL-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H23Cl3N4O4S/c1-37-22(36)15-14-21(35)33(25(38)31-19-11-5-9-18-10-6-16-30-23(18)19)24(26(27,28)29)32-20(34)13-12-17-7-3-2-4-8-17/h2-13,16,24H,14-15H2,1H3,(H,31,38)(H,32,34)/b13-12+.

What are the key properties of methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate?

methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate has a molecular weight of 593.92 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate is sourced from PubChem (CID 139519155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).