1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione

C20H23N3O4S — CID 68776923

IUPAC1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione
SMILESCn1cncc1C(=O)C(=O)c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O
InChIInChI=1S/C20H23N3O4S/c1-20(2)8-12-15(17(26)16(25)13-10-21-11-22(13)3)19(23-4-6-27-7-5-23)28-18(12)14(24)9-20/h10-11H,4-9H2,1-3H3
InChIKeyRGXBJWNHZFLQQM-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.54
Rot. Bonds4

About 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione

1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione (PubChem CID 68776923) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione
PubChem CID68776923
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione
SMILESCn1cncc1C(=O)C(=O)c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O
InChIInChI=1S/C20H23N3O4S/c1-20(2)8-12-15(17(26)16(25)13-10-21-11-22(13)3)19(23-4-6-27-7-5-23)28-18(12)14(24)9-20/h10-11H,4-9H2,1-3H3
InChIKeyRGXBJWNHZFLQQM-UHFFFAOYSA-N
XLogP2.54
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione 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 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione (CID 68776923) is 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione is Cn1cncc1C(=O)C(=O)c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione?
The InChIKey is RGXBJWNHZFLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-20(2)8-12-15(17(26)16(25)13-10-21-11-22(13)3)19(23-4-6-27-7-5-23)28-18(12)14(24)9-20/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione?
1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione has a molecular weight of 401.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-(3-methylimidazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 68776923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).