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

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

[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (PubChem CID 134294302) has the molecular formula C28H28F2N2O5S and a molecular weight of 542.60 g/mol. Its IUPAC name is [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

Molecular Properties

Compound Name	[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
PubChem CID	134294302
Molecular Formula	C28H28F2N2O5S
Molecular Weight	542.60 g/mol
Exact Mass	542.17
IUPAC Name	[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-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](c2ccc(F)cc2)c2ccc(F)cc2C)c1OC(C)=O
InChI	InChI=1S/C28H28F2N2O5S/c1-15-14-21(30)10-11-22(15)24(19-6-8-20(29)9-7-19)17(3)36-28(34)16(2)32-27(38)25-26(37-18(4)33)23(35-5)12-13-31-25/h6-14,16-17,24H,1-5H3,(H,32,38)/t16-,17-,24-/m0/s1
InChIKey	BWXWIRLOHDBVIF-UAVUOLJFSA-N
XLogP	5.02
TPSA	86.75 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (CID 134294302) is [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

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

The canonical SMILES for [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-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](c2ccc(F)cc2)c2ccc(F)cc2C)c1OC(C)=O.

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

The InChIKey is BWXWIRLOHDBVIF-UAVUOLJFSA-N. The full InChI is InChI=1S/C28H28F2N2O5S/c1-15-14-21(30)10-11-22(15)24(19-6-8-20(29)9-7-19)17(3)36-28(34)16(2)32-27(38)25-26(37-18(4)33)23(35-5)12-13-31-25/h6-14,16-17,24H,1-5H3,(H,32,38)/t16-,17-,24-/m0/s1.

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

[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate has a molecular weight of 542.60 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is sourced from PubChem (CID 134294302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).