5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide

C21H25N3O3S — CID 24830184

IUPAC5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(C(=O)NCc3ccccn3)c2C1
InChIInChI=1S/C21H25N3O3S/c1-21(2)11-15-17(19(26)23-13-14-5-3-4-6-22-14)20(24-7-9-27-10-8-24)28-18(15)16(25)12-21/h3-6H,7-13H2,1-2H3,(H,23,26)
InChIKeyVVHBYBQTTOUIJZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.06
Rot. Bonds4

About 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide

5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 24830184) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide
PubChem CID24830184
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(C(=O)NCc3ccccn3)c2C1
InChIInChI=1S/C21H25N3O3S/c1-21(2)11-15-17(19(26)23-13-14-5-3-4-6-22-14)20(24-7-9-27-10-8-24)28-18(15)16(25)12-21/h3-6H,7-13H2,1-2H3,(H,23,26)
InChIKeyVVHBYBQTTOUIJZ-UHFFFAOYSA-N
XLogP3.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide (CID 24830184) is 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide is CC1(C)CC(=O)c2sc(N3CCOCC3)c(C(=O)NCc3ccccn3)c2C1.
What is the InChIKey of 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is VVHBYBQTTOUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(2)11-15-17(19(26)23-13-14-5-3-4-6-22-14)20(24-7-9-27-10-8-24)28-18(15)16(25)12-21/h3-6H,7-13H2,1-2H3,(H,23,26).
What are the key properties of 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide?
5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-(pyridin-2-ylmethyl)-4,6-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24830184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).