(E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide

C21H17FN2O2S — CID 45191714

IUPAC(E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCC1Cc2cc(F)cc(-c3ccccn3)c2O1
InChIInChI=1S/C21H17FN2O2S/c22-15-10-14-11-16(13-24-20(25)7-6-17-4-3-9-27-17)26-21(14)18(12-15)19-5-1-2-8-23-19/h1-10,12,16H,11,13H2,(H,24,25)/b7-6+
InChIKeyOJMCCSCIBUKFRZ-VOTSOKGWSA-N
MW380.44 g/mol
LogP4.08
Rot. Bonds5

About (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 45191714) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID45191714
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name(E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCC1Cc2cc(F)cc(-c3ccccn3)c2O1
InChIInChI=1S/C21H17FN2O2S/c22-15-10-14-11-16(13-24-20(25)7-6-17-4-3-9-27-17)26-21(14)18(12-15)19-5-1-2-8-23-19/h1-10,12,16H,11,13H2,(H,24,25)/b7-6+
InChIKeyOJMCCSCIBUKFRZ-VOTSOKGWSA-N
XLogP4.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide (CID 45191714) is (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NCC1Cc2cc(F)cc(-c3ccccn3)c2O1.
What is the InChIKey of (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is OJMCCSCIBUKFRZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-15-10-14-11-16(13-24-20(25)7-6-17-4-3-9-27-17)26-21(14)18(12-15)19-5-1-2-8-23-19/h1-10,12,16H,11,13H2,(H,24,25)/b7-6+.
What are the key properties of (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 380.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 45191714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).