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

C23H19FN2O3S — CID 45209293

IUPAC(E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)/C=C/c2cccnc2)C3)s1
InChIInChI=1S/C23H19FN2O3S/c1-14(27)20-5-6-21(30-20)19-11-17(24)9-16-10-18(29-23(16)19)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4+
InChIKeyOONLKWSFLNRDCW-QPJJXVBHSA-N
MW422.48 g/mol
LogP4.28
Rot. Bonds6

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

(E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 45209293) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID45209293
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name(E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)/C=C/c2cccnc2)C3)s1
InChIInChI=1S/C23H19FN2O3S/c1-14(27)20-5-6-21(30-20)19-11-17(24)9-16-10-18(29-23(16)19)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4+
InChIKeyOONLKWSFLNRDCW-QPJJXVBHSA-N
XLogP4.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.28
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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Related Compounds

N-pyridin-3-yl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877944
N-hydroxy-5-(5-((2-phenoxyethylamino)methyl)pyridin-2-yl)thiophene-2-carboxamide
CID 11696355
N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45176114
9-methyl-N-(3-pyridyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877802
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
CID 45166266
4-(3-acetamidophenyl)-N-(thiophen-2-ylmethyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 46943543
4-(3-acetylphenyl)-N-(thiophen-2-ylmethyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 49790948
7-(4-fluoro-2-methoxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56677280
7-(6-ethoxy-3-pyridinyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56683912
(2E)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide
CID 45165699
N-[1-(3-methoxyphenyl)ethyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 49830717
2-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-[pyridin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3216728

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 45209293) is (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)/C=C/c2cccnc2)C3)s1.
What is the InChIKey of (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is OONLKWSFLNRDCW-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-14(27)20-5-6-21(30-20)19-11-17(24)9-16-10-18(29-23(16)19)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4+.
What are the key properties of (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 422.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 45209293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).