3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid

C26H25Cl3N4O3S — CID 139519233

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

3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid (PubChem CID 139519233) has the molecular formula C26H25Cl3N4O3S and a molecular weight of 579.94 g/mol. Its IUPAC name is 3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid
• PubChem CID: 139519233
• Molecular Formula: C26H25Cl3N4O3S
• Molecular Weight: 579.94 g/mol
• Exact Mass: 578.07
• IUPAC Name: 3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid
• SMILES: CC(C)C(C(=O)O)N(C(=S)Nc1cccc2cccnc12)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C26H25Cl3N4O3S/c1-16(2)22(23(35)36)33(25(37)31-19-12-6-10-18-11-7-15-30-21(18)19)24(26(27,28)29)32-20(34)14-13-17-8-4-3-5-9-17/h3-16,22,24H,1-2H3,(H,31,37)(H,32,34)(H,35,36)/b14-13+
• InChIKey: QKSBWTSWHZLDMZ-BUHFOSPRSA-N
• XLogP: 5.87
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid?

The IUPAC name of 3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid (CID 139519233) is 3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid.

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

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

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

The InChIKey is QKSBWTSWHZLDMZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H25Cl3N4O3S/c1-16(2)22(23(35)36)33(25(37)31-19-12-6-10-18-11-7-15-30-21(18)19)24(26(27,28)29)32-20(34)14-13-17-8-4-3-5-9-17/h3-16,22,24H,1-2H3,(H,31,37)(H,32,34)(H,35,36)/b14-13+.

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

3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid has a molecular weight of 579.94 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid is sourced from PubChem (CID 139519233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).