[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone

C28H25NO4S — CID 175934198

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone (PubChem CID 175934198) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone
• PubChem CID: 175934198
• Molecular Formula: C28H25NO4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.15
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone
• SMILES: C=CCN1CC[C@@H](Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1
• InChI: InChI=1S/C28H25NO4S/c1-2-14-29-15-13-23(17-29)33-22-10-5-18(6-11-22)27(32)26-24-12-9-21(31)16-25(24)34-28(26)19-3-7-20(30)8-4-19/h2-12,16,23,30-31H,1,13-15,17H2/t23-/m1/s1
• InChIKey: ZQASNQJEYFXULF-HSZRJFAPSA-N
• XLogP: 5.85
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone?

The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone (CID 175934198) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone.

What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone?

The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone is C=CCN1CC[C@@H](Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1.

What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone?

The InChIKey is ZQASNQJEYFXULF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-2-14-29-15-13-23(17-29)33-22-10-5-18(6-11-22)27(32)26-24-12-9-21(31)16-25(24)34-28(26)19-3-7-20(30)8-4-19/h2-12,16,23,30-31H,1,13-15,17H2/t23-/m1/s1.

What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone?

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone has a molecular weight of 471.58 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone is sourced from PubChem (CID 175934198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).