(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

C20H21NO3S — CID 2033459

IUPAC(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
SMILESCC1CCN(Cc2c(O)ccc3c2O/C(=C\c2cccs2)C3=O)CC1
InChIInChI=1S/C20H21NO3S/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(24-20(15)16)11-14-3-2-10-25-14/h2-5,10-11,13,22H,6-9,12H2,1H3/b18-11-
InChIKeyBBWNCFVWFPIWFP-WQRHYEAKSA-N
MW355.46 g/mol
LogP4.30
Rot. Bonds3

About (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one (PubChem CID 2033459) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
PubChem CID2033459
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
SMILESCC1CCN(Cc2c(O)ccc3c2O/C(=C\c2cccs2)C3=O)CC1
InChIInChI=1S/C20H21NO3S/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(24-20(15)16)11-14-3-2-10-25-14/h2-5,10-11,13,22H,6-9,12H2,1H3/b18-11-
InChIKeyBBWNCFVWFPIWFP-WQRHYEAKSA-N
XLogP4.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one (CID 2033459) is (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one is CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2cccs2)C3=O)CC1.
What is the InChIKey of (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is BBWNCFVWFPIWFP-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(24-20(15)16)11-14-3-2-10-25-14/h2-5,10-11,13,22H,6-9,12H2,1H3/b18-11-.
What are the key properties of (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one?
(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 355.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 2033459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).