[2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate

C30H33FN2O6S — CID 134320564

About [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 134320564) has the molecular formula C30H33FN2O6S and a molecular weight of 568.67 g/mol. Its IUPAC name is [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate
• PubChem CID: 134320564
• Molecular Formula: C30H33FN2O6S
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.20
• IUPAC Name: [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate
• SMILES: COc1cc(F)ccc1C(c1ccc(C)cc1)[C@H](C)OC[C@@](C)(C=O)NC(=S)c1nccc(OC)c1OC(C)=O
• InChI: InChI=1S/C30H33FN2O6S/c1-18-7-9-21(10-8-18)26(23-12-11-22(31)15-25(23)37-6)19(2)38-17-30(4,16-34)33-29(40)27-28(39-20(3)35)24(36-5)13-14-32-27/h7-16,19,26H,17H2,1-6H3,(H,33,40)/t19-,26?,30+/m0/s1
• InChIKey: LYOSWZSNMFLAIT-BZJUOOPDSA-N
• XLogP: 4.93
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate?

The IUPAC name of [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate (CID 134320564) is [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate.

What is the SMILES notation for [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate?

The canonical SMILES for [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate is COc1cc(F)ccc1C(c1ccc(C)cc1)[C@H](C)OC[C@@](C)(C=O)NC(=S)c1nccc(OC)c1OC(C)=O.

What is the InChIKey of [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate?

The InChIKey is LYOSWZSNMFLAIT-BZJUOOPDSA-N. The full InChI is InChI=1S/C30H33FN2O6S/c1-18-7-9-21(10-8-18)26(23-12-11-22(31)15-25(23)37-6)19(2)38-17-30(4,16-34)33-29(40)27-28(39-20(3)35)24(36-5)13-14-32-27/h7-16,19,26H,17H2,1-6H3,(H,33,40)/t19-,26?,30+/m0/s1.

What are the key properties of [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate?

[2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 568.67 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 134320564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).