[N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate

C24H21Cl3N4O3S — CID 158364359

About [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate

[N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate (PubChem CID 158364359) has the molecular formula C24H21Cl3N4O3S and a molecular weight of 551.88 g/mol. Its IUPAC name is [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate.

Molecular Properties

• Compound Name: [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate
• PubChem CID: 158364359
• Molecular Formula: C24H21Cl3N4O3S
• Molecular Weight: 551.88 g/mol
• Exact Mass: 550.04
• IUPAC Name: [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate
• SMILES: CC(=O)OCSC(=NC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl)Nc1cccc2cccnc12
• InChI: InChI=1S/C24H21Cl3N4O3S/c1-16(32)34-15-35-23(29-19-11-5-9-18-10-6-14-28-21(18)19)31-22(24(25,26)27)30-20(33)13-12-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,29,31)(H,30,33)/b13-12+
• InChIKey: GTVQTSRGKMYIEZ-OUKQBFOZSA-N
• XLogP: 5.78
• TPSA: 92.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.88
LogP ≤ 5	5.78
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate?

The IUPAC name of [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate (CID 158364359) is [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate.

What is the SMILES notation for [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate?

The canonical SMILES for [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate is CC(=O)OCSC(=NC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl)Nc1cccc2cccnc12.

What is the InChIKey of [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate?

The InChIKey is GTVQTSRGKMYIEZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H21Cl3N4O3S/c1-16(32)34-15-35-23(29-19-11-5-9-18-10-6-14-28-21(18)19)31-22(24(25,26)27)30-20(33)13-12-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,29,31)(H,30,33)/b13-12+.

What are the key properties of [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate?

[N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate has a molecular weight of 551.88 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate is sourced from PubChem (CID 158364359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).