6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one

C19H19NO4S — CID 4889154

IUPAC6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
SMILESCc1ccsc1C=C1Oc2c(ccc(O)c2CN2CCOCC2)C1=O
InChIInChI=1S/C19H19NO4S/c1-12-4-9-25-17(12)10-16-18(22)13-2-3-15(21)14(19(13)24-16)11-20-5-7-23-8-6-20/h2-4,9-10,21H,5-8,11H2,1H3
InChIKeyFEEBXOSSHAERKQ-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.21
Rot. Bonds3

About 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one

6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one (PubChem CID 4889154) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
PubChem CID4889154
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
SMILESCc1ccsc1C=C1Oc2c(ccc(O)c2CN2CCOCC2)C1=O
InChIInChI=1S/C19H19NO4S/c1-12-4-9-25-17(12)10-16-18(22)13-2-3-15(21)14(19(13)24-16)11-20-5-7-23-8-6-20/h2-4,9-10,21H,5-8,11H2,1H3
InChIKeyFEEBXOSSHAERKQ-UHFFFAOYSA-N
XLogP3.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4859828
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
CID 2028357
(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 2033459
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one (CID 4889154) is 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one is Cc1ccsc1C=C1Oc2c(ccc(O)c2CN2CCOCC2)C1=O.
What is the InChIKey of 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one?
The InChIKey is FEEBXOSSHAERKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-12-4-9-25-17(12)10-16-18(22)13-2-3-15(21)14(19(13)24-16)11-20-5-7-23-8-6-20/h2-4,9-10,21H,5-8,11H2,1H3.
What are the key properties of 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one?
6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one has a molecular weight of 357.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 4889154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).