(2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

C19H19NO4S — CID 134815428

IUPAC(2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C/c2cccs2)C3=O)CC1
InChIInChI=1S/C19H19NO4S/c1-20-6-4-11(5-7-20)16-13(21)10-14(22)17-18(23)15(24-19(16)17)9-12-3-2-8-25-12/h2-3,8-11,21-22H,4-7H2,1H3/b15-9+
InChIKeyXDJKCZHVRBBRJD-OQLLNIDSSA-N
MW357.43 g/mol
LogP3.58
Rot. Bonds2

About (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

(2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one (PubChem CID 134815428) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
PubChem CID134815428
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C/c2cccs2)C3=O)CC1
InChIInChI=1S/C19H19NO4S/c1-20-6-4-11(5-7-20)16-13(21)10-14(22)17-18(23)15(24-19(16)17)9-12-3-2-8-25-12/h2-3,8-11,21-22H,4-7H2,1H3/b15-9+
InChIKeyXDJKCZHVRBBRJD-OQLLNIDSSA-N
XLogP3.58
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one (CID 134815428) is (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one is CN1CCC(c2c(O)cc(O)c3c2O/C(=C/c2cccs2)C3=O)CC1.
What is the InChIKey of (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is XDJKCZHVRBBRJD-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-20-6-4-11(5-7-20)16-13(21)10-14(22)17-18(23)15(24-19(16)17)9-12-3-2-8-25-12/h2-3,8-11,21-22H,4-7H2,1H3/b15-9+.
What are the key properties of (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
(2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 357.43 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 134815428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).