5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C26H30N2O3S — CID 68774661

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

5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68774661) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• PubChem CID: 68774661
• Molecular Formula: C26H30N2O3S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.20
• IUPAC Name: 5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• SMILES: Cc1ccc(CNc2cccc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)c2)o1
• InChI: InChI=1S/C26H30N2O3S/c1-17-7-8-20(31-17)16-27-19-6-4-5-18(13-19)23-21-14-26(2,3)15-22(29)24(21)32-25(23)28-9-11-30-12-10-28/h4-8,13,27H,9-12,14-16H2,1-3H3
• InChIKey: RMHRACWBLBOYJG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68774661) is 5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

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

The canonical SMILES for 5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is Cc1ccc(CNc2cccc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)c2)o1.

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

The InChIKey is RMHRACWBLBOYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-17-7-8-20(31-17)16-27-19-6-4-5-18(13-19)23-21-14-26(2,3)15-22(29)24(21)32-25(23)28-9-11-30-12-10-28/h4-8,13,27H,9-12,14-16H2,1-3H3.

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

5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 450.60 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68774661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).