3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide

C28H32N4O3S — CID 42633452

About 3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide

3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 42633452) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide
• PubChem CID: 42633452
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3C(N)C(C)(C)CC4=O)ccn2)c1
• InChI: InChI=1S/C28H32N4O3S/c1-28(2)16-21(33)24-23(25(28)29)22(27(36-24)32-10-12-35-13-11-32)18-8-9-30-20(15-18)17-6-5-7-19(14-17)26(34)31(3)4/h5-9,14-15,25H,10-13,16,29H2,1-4H3
• InChIKey: HTOIFAMIPKGLIT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide (CID 42633452) is 3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide.

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

The canonical SMILES for 3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3C(N)C(C)(C)CC4=O)ccn2)c1.

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

The InChIKey is HTOIFAMIPKGLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-28(2)16-21(33)24-23(25(28)29)22(27(36-24)32-10-12-35-13-11-32)18-8-9-30-20(15-18)17-6-5-7-19(14-17)26(34)31(3)4/h5-9,14-15,25H,10-13,16,29H2,1-4H3.

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

3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 504.66 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 42633452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).