5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one

C25H26N2O2S — CID 24830826

About 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one

5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 24830826) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
• PubChem CID: 24830826
• Molecular Formula: C25H26N2O2S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.17
• IUPAC Name: 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
• SMILES: CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cncc(-c4ccccc4)c3)c2C1
• InChI: InChI=1S/C25H26N2O2S/c1-25(2)13-20-22(19-12-18(15-26-16-19)17-6-4-3-5-7-17)24(27-8-10-29-11-9-27)30-23(20)21(28)14-25/h3-7,12,15-16H,8-11,13-14H2,1-2H3
• InChIKey: WHRUCVNYTWTSOM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one?

The IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one (CID 24830826) is 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one.

What is the SMILES notation for 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one?

The canonical SMILES for 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cncc(-c4ccccc4)c3)c2C1.

What is the InChIKey of 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one?

The InChIKey is WHRUCVNYTWTSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-25(2)13-20-22(19-12-18(15-26-16-19)17-6-4-3-5-7-17)24(27-8-10-29-11-9-27)30-23(20)21(28)14-25/h3-7,12,15-16H,8-11,13-14H2,1-2H3.

What are the key properties of 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one?

5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 418.56 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 24830826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).