2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one

C21H19NO4S — CID 1103813

IUPAC2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)Sc2ccccc21
InChIInChI=1S/C21H19NO4S/c23-20(22-9-11-25-12-10-22)14-26-16-7-5-15(6-8-16)13-19-21(24)17-3-1-2-4-18(17)27-19/h1-8,13H,9-12,14H2
InChIKeyQKQCILZOWMPVBN-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.25
Rot. Bonds4

About 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one

2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 1103813) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID1103813
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)Sc2ccccc21
InChIInChI=1S/C21H19NO4S/c23-20(22-9-11-25-12-10-22)14-26-16-7-5-15(6-8-16)13-19-21(24)17-3-1-2-4-18(17)27-19/h1-8,13H,9-12,14H2
InChIKeyQKQCILZOWMPVBN-UHFFFAOYSA-N
XLogP3.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345773
(5Z)-3-ethyl-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344344
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126278855
(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663646
N-(2-methylphenyl)-2-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172841
(5E)-3-[(4-fluorophenyl)methyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663893
(2Z)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 90644850
(5Z)-3-(4-ethoxyphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6023649
3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126102224
N-(2,3-dimethylphenyl)-2-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126282669
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350673

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one (CID 1103813) is 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)Sc2ccccc21.
What is the InChIKey of 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is QKQCILZOWMPVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c23-20(22-9-11-25-12-10-22)14-26-16-7-5-15(6-8-16)13-19-21(24)17-3-1-2-4-18(17)27-19/h1-8,13H,9-12,14H2.
What are the key properties of 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one?
2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 381.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 1103813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).