(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

C19H22N2O3S+2 — CID 2038661

IUPAC(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
SMILESC[NH+]1CC[NH+](Cc2c(O)ccc3c2O/C(=C/c2cccs2)C3=O)CC1
InChIInChI=1S/C19H20N2O3S/c1-20-6-8-21(9-7-20)12-15-16(22)5-4-14-18(23)17(24-19(14)15)11-13-3-2-10-25-13/h2-5,10-11,22H,6-9,12H2,1H3/p+2/b17-11+
InChIKeyQZTQFTBLNVUJEF-GZTJUZNOSA-P
MW358.46 g/mol
LogP-0.02
Rot. Bonds3

About (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one (PubChem CID 2038661) has the molecular formula C19H22N2O3S+2 and a molecular weight of 358.46 g/mol. Its IUPAC name is (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
PubChem CID2038661
Molecular FormulaC19H22N2O3S+2
Molecular Weight358.46 g/mol
Exact Mass358.13
IUPAC Name(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
SMILESC[NH+]1CC[NH+](Cc2c(O)ccc3c2O/C(=C/c2cccs2)C3=O)CC1
InChIInChI=1S/C19H20N2O3S/c1-20-6-8-21(9-7-20)12-15-16(22)5-4-14-18(23)17(24-19(14)15)11-13-3-2-10-25-13/h2-5,10-11,22H,6-9,12H2,1H3/p+2/b17-11+
InChIKeyQZTQFTBLNVUJEF-GZTJUZNOSA-P
XLogP-0.02
TPSA55.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 2033459
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534
(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7197940
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 5264094
2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7005603

Frequently Asked Questions

What is the IUPAC name of (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one (CID 2038661) is (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one is C[NH+]1CC[NH+](Cc2c(O)ccc3c2O/C(=C/c2cccs2)C3=O)CC1.
What is the InChIKey of (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is QZTQFTBLNVUJEF-GZTJUZNOSA-P. The full InChI is InChI=1S/C19H20N2O3S/c1-20-6-8-21(9-7-20)12-15-16(22)5-4-14-18(23)17(24-19(14)15)11-13-3-2-10-25-13/h2-5,10-11,22H,6-9,12H2,1H3/p+2/b17-11+.
What are the key properties of (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 358.46 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 2038661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).