[(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

C26H31ClN2O6S — CID 134294309

About [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

[(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (PubChem CID 134294309) has the molecular formula C26H31ClN2O6S and a molecular weight of 535.06 g/mol. Its IUPAC name is [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
• PubChem CID: 134294309
• Molecular Formula: C26H31ClN2O6S
• Molecular Weight: 535.06 g/mol
• Exact Mass: 534.16
• IUPAC Name: [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
• SMILES: COc1ccnc(C(=S)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(Cl)cc2)C2CCCC2)c1OC(C)=O
• InChI: InChI=1S/C26H31ClN2O6S/c1-15(29-25(36)22-24(34-17(3)30)21(32-4)13-14-28-22)26(31)33-16(2)23(18-7-5-6-8-18)35-20-11-9-19(27)10-12-20/h9-16,18,23H,5-8H2,1-4H3,(H,29,36)/t15-,16-,23-/m0/s1
• InChIKey: DZIATAIYHSPMOZ-KXNSMUHISA-N
• XLogP: 4.89
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The IUPAC name of [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (CID 134294309) is [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

What is the SMILES notation for [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The canonical SMILES for [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is COc1ccnc(C(=S)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(Cl)cc2)C2CCCC2)c1OC(C)=O.

What is the InChIKey of [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The InChIKey is DZIATAIYHSPMOZ-KXNSMUHISA-N. The full InChI is InChI=1S/C26H31ClN2O6S/c1-15(29-25(36)22-24(34-17(3)30)21(32-4)13-14-28-22)26(31)33-16(2)23(18-7-5-6-8-18)35-20-11-9-19(27)10-12-20/h9-16,18,23H,5-8H2,1-4H3,(H,29,36)/t15-,16-,23-/m0/s1.

What are the key properties of [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

[(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate has a molecular weight of 535.06 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is sourced from PubChem (CID 134294309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).