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

C26H28N2O2S — CID 68776609

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

5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68776609) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• PubChem CID: 68776609
• Molecular Formula: C26H28N2O2S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.19
• IUPAC Name: 5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• SMILES: Cc1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1
• InChI: InChI=1S/C26H28N2O2S/c1-17-5-4-6-18(13-17)21-14-19(7-8-27-21)23-20-15-26(2,3)16-22(29)24(20)31-25(23)28-9-11-30-12-10-28/h4-8,13-14H,9-12,15-16H2,1-3H3
• InChIKey: JYALHUSFFYBYFA-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68776609) is 5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

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

The canonical SMILES for 5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is Cc1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1.

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

The InChIKey is JYALHUSFFYBYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-17-5-4-6-18(13-17)21-14-19(7-8-27-21)23-20-15-26(2,3)16-22(29)24(20)31-25(23)28-9-11-30-12-10-28/h4-8,13-14H,9-12,15-16H2,1-3H3.

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

5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 432.59 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68776609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).