(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide

C23H21NO4S2 — CID 45186351

IUPAC(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)CC(CNC(=O)/C=C/c2cccs2)O3)cc1
InChIInChI=1S/C23H21NO4S2/c1-30(26,27)21-8-4-16(5-9-21)17-6-10-22-18(13-17)14-19(28-22)15-24-23(25)11-7-20-3-2-12-29-20/h2-13,19H,14-15H2,1H3,(H,24,25)/b11-7+
InChIKeyDUHOMCBZOYOGQO-YRNVUSSQSA-N
MW439.56 g/mol
LogP3.95
Rot. Bonds6

About (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 45186351) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID45186351
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)CC(CNC(=O)/C=C/c2cccs2)O3)cc1
InChIInChI=1S/C23H21NO4S2/c1-30(26,27)21-8-4-16(5-9-21)17-6-10-22-18(13-17)14-19(28-22)15-24-23(25)11-7-20-3-2-12-29-20/h2-13,19H,14-15H2,1H3,(H,24,25)/b11-7+
InChIKeyDUHOMCBZOYOGQO-YRNVUSSQSA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 45186351) is (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is CS(=O)(=O)c1ccc(-c2ccc3c(c2)CC(CNC(=O)/C=C/c2cccs2)O3)cc1.
What is the InChIKey of (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is DUHOMCBZOYOGQO-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-30(26,27)21-8-4-16(5-9-21)17-6-10-22-18(13-17)14-19(28-22)15-24-23(25)11-7-20-3-2-12-29-20/h2-13,19H,14-15H2,1H3,(H,24,25)/b11-7+.
What are the key properties of (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 439.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 45186351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).