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

C24H18FNO3S — CID 45214093

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C#Cc2ccccc2)C3)s1
InChIInChI=1S/C24H18FNO3S/c1-15(27)21-8-9-22(30-21)20-13-18(25)11-17-12-19(29-24(17)20)14-26-23(28)10-7-16-5-3-2-4-6-16/h2-6,8-9,11,13,19H,12,14H2,1H3,(H,26,28)
InChIKeyPNZUZPAOMUVIMH-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.23
Rot. Bonds4

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

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide (PubChem CID 45214093) has the molecular formula C24H18FNO3S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
PubChem CID45214093
Molecular FormulaC24H18FNO3S
Molecular Weight419.48 g/mol
Exact Mass419.10
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C#Cc2ccccc2)C3)s1
InChIInChI=1S/C24H18FNO3S/c1-15(27)21-8-9-22(30-21)20-13-18(25)11-17-12-19(29-24(17)20)14-26-23(28)10-7-16-5-3-2-4-6-16/h2-6,8-9,11,13,19H,12,14H2,1H3,(H,26,28)
InChIKeyPNZUZPAOMUVIMH-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-phenylprop-2-ynamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide (CID 45214093) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C#Cc2ccccc2)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide?
The InChIKey is PNZUZPAOMUVIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3S/c1-15(27)21-8-9-22(30-21)20-13-18(25)11-17-12-19(29-24(17)20)14-26-23(28)10-7-16-5-3-2-4-6-16/h2-6,8-9,11,13,19H,12,14H2,1H3,(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-phenylprop-2-ynamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide has a molecular weight of 419.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylprop-2-ynamide is sourced from PubChem (CID 45214093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).