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

C23H21FN2O3S — CID 45204353

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)CCc2cccnc2)C3)s1
InChIInChI=1S/C23H21FN2O3S/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/h2-3,5-6,8-9,11-12,18H,4,7,10,13H2,1H3,(H,26,28)
InChIKeyPYFGRTGNTHGQID-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.20
Rot. Bonds7

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

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide (PubChem CID 45204353) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
PubChem CID45204353
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)CCc2cccnc2)C3)s1
InChIInChI=1S/C23H21FN2O3S/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/h2-3,5-6,8-9,11-12,18H,4,7,10,13H2,1H3,(H,26,28)
InChIKeyPYFGRTGNTHGQID-UHFFFAOYSA-N
XLogP4.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide (CID 45204353) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)CCc2cccnc2)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?
The InChIKey is PYFGRTGNTHGQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/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/h2-3,5-6,8-9,11-12,18H,4,7,10,13H2,1H3,(H,26,28).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide has a molecular weight of 424.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 45204353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).