3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C32H39N3O3S — CID 68772895

About 3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68772895) has the molecular formula C32H39N3O3S and a molecular weight of 545.75 g/mol. Its IUPAC name is 3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

• Compound Name: 3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• PubChem CID: 68772895
• Molecular Formula: C32H39N3O3S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.27
• IUPAC Name: 3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• SMILES: C[C@@H]1CN(Cc2cccc(-c3cc(-c4c(N5CCOCC5)sc5c4CC(C)(C)CC5=O)ccn3)c2)C[C@H](C)O1
• InChI: InChI=1S/C32H39N3O3S/c1-21-18-34(19-22(2)38-21)20-23-6-5-7-24(14-23)27-15-25(8-9-33-27)29-26-16-32(3,4)17-28(36)30(26)39-31(29)35-10-12-37-13-11-35/h5-9,14-15,21-22H,10-13,16-20H2,1-4H3/t21-,22+
• InChIKey: YOKBBXCUDLSHBO-SZPZYZBQSA-N
• XLogP: 6.08
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68772895) is 3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

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

The canonical SMILES for 3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is C[C@@H]1CN(Cc2cccc(-c3cc(-c4c(N5CCOCC5)sc5c4CC(C)(C)CC5=O)ccn3)c2)C[C@H](C)O1.

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

The InChIKey is YOKBBXCUDLSHBO-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H39N3O3S/c1-21-18-34(19-22(2)38-21)20-23-6-5-7-24(14-23)27-15-25(8-9-33-27)29-26-16-32(3,4)17-28(36)30(26)39-31(29)35-10-12-37-13-11-35/h5-9,14-15,21-22H,10-13,16-20H2,1-4H3/t21-,22+.

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

3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 545.75 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68772895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).