6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

C21H24N2O4S — CID 4859828

IUPAC6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccsc1C=C1Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O
InChIInChI=1S/C21H24N2O4S/c1-14-4-11-28-19(14)12-18-20(26)15-2-3-17(25)16(21(15)27-18)13-23-7-5-22(6-8-23)9-10-24/h2-4,11-12,24-25H,5-10,13H2,1H3
InChIKeyQVGMPRZXSDXPIT-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.49
Rot. Bonds5

About 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (PubChem CID 4859828) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
PubChem CID4859828
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccsc1C=C1Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O
InChIInChI=1S/C21H24N2O4S/c1-14-4-11-28-19(14)12-18-20(26)15-2-3-17(25)16(21(15)27-18)13-23-7-5-22(6-8-23)9-10-24/h2-4,11-12,24-25H,5-10,13H2,1H3
InChIKeyQVGMPRZXSDXPIT-UHFFFAOYSA-N
XLogP2.49
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-[(3-methylthiophen-2-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
CID 4889154
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7198073
(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
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
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
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-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (CID 4859828) is 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is Cc1ccsc1C=C1Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O.
What is the InChIKey of 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is QVGMPRZXSDXPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-4-11-28-19(14)12-18-20(26)15-2-3-17(25)16(21(15)27-18)13-23-7-5-22(6-8-23)9-10-24/h2-4,11-12,24-25H,5-10,13H2,1H3.
What are the key properties of 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 400.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4859828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).