2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C32H33NO5S — CID 123601671

About 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 123601671) has the molecular formula C32H33NO5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
• PubChem CID: 123601671
• Molecular Formula: C32H33NO5S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
• SMILES: CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(C=CC(=O)OCCN2CCOCC2)cc1
• InChI: InChI=1S/C32H33NO5S/c1-22(2)26-5-3-4-6-27(26)32-31(28-13-10-24(34)21-29(28)39-32)38-25-11-7-23(8-12-25)9-14-30(35)37-20-17-33-15-18-36-19-16-33/h3-14,21-22,34H,15-20H2,1-2H3
• InChIKey: GHBHUWBLEWESDT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The IUPAC name of 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 123601671) is 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

What is the SMILES notation for 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The canonical SMILES for 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(C=CC(=O)OCCN2CCOCC2)cc1.

What is the InChIKey of 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The InChIKey is GHBHUWBLEWESDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5S/c1-22(2)26-5-3-4-6-27(26)32-31(28-13-10-24(34)21-29(28)39-32)38-25-11-7-23(8-12-25)9-14-30(35)37-20-17-33-15-18-36-19-16-33/h3-14,21-22,34H,15-20H2,1-2H3.

What are the key properties of 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 543.69 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 123601671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).