(2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol

C30H30N2O3S — CID 59105393

About (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol

(2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol (PubChem CID 59105393) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
• PubChem CID: 59105393
• Molecular Formula: C30H30N2O3S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.20
• IUPAC Name: (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
• SMILES: C#Cc1cccnc1Oc1ccc(CC(C)(C)NC[C@H](O)COc2ccccc2-c2cccs2)cc1
• InChI: InChI=1S/C30H30N2O3S/c1-4-23-9-7-17-31-29(23)35-25-15-13-22(14-16-25)19-30(2,3)32-20-24(33)21-34-27-11-6-5-10-26(27)28-12-8-18-36-28/h1,5-18,24,32-33H,19-21H2,2-3H3/t24-/m0/s1
• InChIKey: JCZAQXXDYVNROX-DEOSSOPVSA-N
• XLogP: 5.93
• TPSA: 63.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol (CID 59105393) is (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol is C#Cc1cccnc1Oc1ccc(CC(C)(C)NC[C@H](O)COc2ccccc2-c2cccs2)cc1.

What is the InChIKey of (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol?

The InChIKey is JCZAQXXDYVNROX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-4-23-9-7-17-31-29(23)35-25-15-13-22(14-16-25)19-30(2,3)32-20-24(33)21-34-27-11-6-5-10-26(27)28-12-8-18-36-28/h1,5-18,24,32-33H,19-21H2,2-3H3/t24-/m0/s1.

What are the key properties of (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol?

(2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol has a molecular weight of 498.65 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 59105393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).