1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione

C30H27NO6S — CID 56983963

About 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione

1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione (PubChem CID 56983963) has the molecular formula C30H27NO6S and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione.

Molecular Properties

• Compound Name: 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione
• PubChem CID: 56983963
• Molecular Formula: C30H27NO6S
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.16
• IUPAC Name: 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione
• SMILES: CC(=O)C(=O)c1ccc2c(C(=O)c3ccc(OCCN4CCOCC4)cc3)c(-c3ccc(O)cc3)sc2c1
• InChI: InChI=1S/C30H27NO6S/c1-19(32)28(34)22-6-11-25-26(18-22)38-30(21-2-7-23(33)8-3-21)27(25)29(35)20-4-9-24(10-5-20)37-17-14-31-12-15-36-16-13-31/h2-11,18,33H,12-17H2,1H3
• InChIKey: ATRMAHBHXPCITQ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione?

The IUPAC name of 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione (CID 56983963) is 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione.

What is the SMILES notation for 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione?

The canonical SMILES for 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione is CC(=O)C(=O)c1ccc2c(C(=O)c3ccc(OCCN4CCOCC4)cc3)c(-c3ccc(O)cc3)sc2c1.

What is the InChIKey of 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione?

The InChIKey is ATRMAHBHXPCITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6S/c1-19(32)28(34)22-6-11-25-26(18-22)38-30(21-2-7-23(33)8-3-21)27(25)29(35)20-4-9-24(10-5-20)37-17-14-31-12-15-36-16-13-31/h2-11,18,33H,12-17H2,1H3.

What are the key properties of 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione?

1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione has a molecular weight of 529.61 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione is sourced from PubChem (CID 56983963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).