5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one

C21H22N2O2S — CID 24829685

IUPAC5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(C#Cc3ccncc3)c2C1
InChIInChI=1S/C21H22N2O2S/c1-21(2)13-17-16(4-3-15-5-7-22-8-6-15)20(23-9-11-25-12-10-23)26-19(17)18(24)14-21/h5-8H,9-14H2,1-2H3
InChIKeyWHGRIHJJZVPKMQ-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.53
Rot. Bonds1

About 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one

5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 24829685) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one
PubChem CID24829685
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(C#Cc3ccncc3)c2C1
InChIInChI=1S/C21H22N2O2S/c1-21(2)13-17-16(4-3-15-5-7-22-8-6-15)20(23-9-11-25-12-10-23)26-19(17)18(24)14-21/h5-8H,9-14H2,1-2H3
InChIKeyWHGRIHJJZVPKMQ-UHFFFAOYSA-N
XLogP3.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one (CID 24829685) is 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(C#Cc3ccncc3)c2C1.
What is the InChIKey of 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is WHGRIHJJZVPKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-21(2)13-17-16(4-3-15-5-7-22-8-6-15)20(23-9-11-25-12-10-23)26-19(17)18(24)14-21/h5-8H,9-14H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one?
5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 366.49 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-morpholin-4-yl-3-(2-pyridin-4-ylethynyl)-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 24829685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).