(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide

C22H20FN3O2S — CID 45165699

IUPAC(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)/C=C/c2cccs2)C3)n1
InChIInChI=1S/C22H20FN3O2S/c1-13-11-24-14(2)21(26-13)17-6-7-19(23)18-10-15(28-22(17)18)12-25-20(27)8-5-16-4-3-9-29-16/h3-9,11,15H,10,12H2,1-2H3,(H,25,27)/b8-5+
InChIKeyYGSQMLWKWUBXPO-VMPITWQZSA-N
MW409.49 g/mol
LogP4.09
Rot. Bonds5

About (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 45165699) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID45165699
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)/C=C/c2cccs2)C3)n1
InChIInChI=1S/C22H20FN3O2S/c1-13-11-24-14(2)21(26-13)17-6-7-19(23)18-10-15(28-22(17)18)12-25-20(27)8-5-16-4-3-9-29-16/h3-9,11,15H,10,12H2,1-2H3,(H,25,27)/b8-5+
InChIKeyYGSQMLWKWUBXPO-VMPITWQZSA-N
XLogP4.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.09
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-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 45165699) is (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is Cc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)/C=C/c2cccs2)C3)n1.
What is the InChIKey of (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YGSQMLWKWUBXPO-VMPITWQZSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-13-11-24-14(2)21(26-13)17-6-7-19(23)18-10-15(28-22(17)18)12-25-20(27)8-5-16-4-3-9-29-16/h3-9,11,15H,10,12H2,1-2H3,(H,25,27)/b8-5+.
What are the key properties of (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 45165699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).