[(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

C30H33FN2O7S — CID 134294303

About [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

[(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (PubChem CID 134294303) has the molecular formula C30H33FN2O7S and a molecular weight of 584.67 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
• PubChem CID: 134294303
• Molecular Formula: C30H33FN2O7S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.20
• IUPAC Name: [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
• SMILES: COc1cc(C)ccc1C(c1ccc(F)cc1OC)[C@H](C)OC(=O)[C@H](C)NC(=S)c1nccc(OC)c1OC(C)=O
• InChI: InChI=1S/C30H33FN2O7S/c1-16-8-10-21(24(14-16)37-6)26(22-11-9-20(31)15-25(22)38-7)18(3)39-30(35)17(2)33-29(41)27-28(40-19(4)34)23(36-5)12-13-32-27/h8-15,17-18,26H,1-7H3,(H,33,41)/t17-,18-,26?/m0/s1
• InChIKey: NYYWIMDBRYZLKC-HPZKVCJDSA-N
• XLogP: 4.90
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The IUPAC name of [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (CID 134294303) is [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

What is the SMILES notation for [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The canonical SMILES for [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is COc1cc(C)ccc1C(c1ccc(F)cc1OC)[C@H](C)OC(=O)[C@H](C)NC(=S)c1nccc(OC)c1OC(C)=O.

What is the InChIKey of [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The InChIKey is NYYWIMDBRYZLKC-HPZKVCJDSA-N. The full InChI is InChI=1S/C30H33FN2O7S/c1-16-8-10-21(24(14-16)37-6)26(22-11-9-20(31)15-25(22)38-7)18(3)39-30(35)17(2)33-29(41)27-28(40-19(4)34)23(36-5)12-13-32-27/h8-15,17-18,26H,1-7H3,(H,33,41)/t17-,18-,26?/m0/s1.

What are the key properties of [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

[(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate has a molecular weight of 584.67 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is sourced from PubChem (CID 134294303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).