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

C26H27Cl3N4O3S2 — CID 160864090

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

(2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane (PubChem CID 160864090) has the molecular formula C26H27Cl3N4O3S2 and a molecular weight of 614.02 g/mol. Its IUPAC name is (2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane
• PubChem CID: 160864090
• Molecular Formula: C26H27Cl3N4O3S2
• Molecular Weight: 614.02 g/mol
• Exact Mass: 612.06
• IUPAC Name: (2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane
• SMILES: CC(C)[C@@H](C(=O)O)N(C(=S)Nc1cccc2cccnc12)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl.S
• InChI: InChI=1S/C26H25Cl3N4O3S.H2S/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);1H2/b14-13+;/t22-,24?;/m0./s1
• InChIKey: SKWKBIKAJHUUDH-JTADTBNDSA-N
• XLogP: 5.98
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.02
LogP ≤ 5	5.98
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 (2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane?

The IUPAC name of (2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane (CID 160864090) is (2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane.

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

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

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

The InChIKey is SKWKBIKAJHUUDH-JTADTBNDSA-N. The full InChI is InChI=1S/C26H25Cl3N4O3S.H2S/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);1H2/b14-13+;/t22-,24?;/m0./s1.

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

(2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane has a molecular weight of 614.02 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane is sourced from PubChem (CID 160864090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).