N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide

C21H22FNO4S — CID 45209159

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C2CCOCC2)C3)s1
InChIInChI=1S/C21H22FNO4S/c1-12(24)18-2-3-19(28-18)17-10-15(22)8-14-9-16(27-20(14)17)11-23-21(25)13-4-6-26-7-5-13/h2-3,8,10,13,16H,4-7,9,11H2,1H3,(H,23,25)
InChIKeyLUSPDXJBOGPOLM-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.60
Rot. Bonds5

About N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide (PubChem CID 45209159) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
PubChem CID45209159
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C2CCOCC2)C3)s1
InChIInChI=1S/C21H22FNO4S/c1-12(24)18-2-3-19(28-18)17-10-15(22)8-14-9-16(27-20(14)17)11-23-21(25)13-4-6-26-7-5-13/h2-3,8,10,13,16H,4-7,9,11H2,1H3,(H,23,25)
InChIKeyLUSPDXJBOGPOLM-UHFFFAOYSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]oxane-4-carboxamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide (CID 45209159) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C2CCOCC2)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
The InChIKey is LUSPDXJBOGPOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-12(24)18-2-3-19(28-18)17-10-15(22)8-14-9-16(27-20(14)17)11-23-21(25)13-4-6-26-7-5-13/h2-3,8,10,13,16H,4-7,9,11H2,1H3,(H,23,25).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 3.60, 5 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]oxane-4-carboxamide is sourced from PubChem (CID 45209159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).