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

C21H17FN2O4S — CID 45166583

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2ccc[n+]([O-])c2)C3)s1
InChIInChI=1S/C21H17FN2O4S/c1-12(25)18-4-5-19(29-18)17-9-15(22)7-14-8-16(28-20(14)17)10-23-21(26)13-3-2-6-24(27)11-13/h2-7,9,11,16H,8,10H2,1H3,(H,23,26)
InChIKeyRLNBTUSVWUGNTC-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.12
Rot. Bonds5

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

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 45166583) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID45166583
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2ccc[n+]([O-])c2)C3)s1
InChIInChI=1S/C21H17FN2O4S/c1-12(25)18-4-5-19(29-18)17-9-15(22)7-14-8-16(28-20(14)17)10-23-21(26)13-3-2-6-24(27)11-13/h2-7,9,11,16H,8,10H2,1H3,(H,23,26)
InChIKeyRLNBTUSVWUGNTC-UHFFFAOYSA-N
XLogP3.12
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 45166583) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2ccc[n+]([O-])c2)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is RLNBTUSVWUGNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-12(25)18-4-5-19(29-18)17-9-15(22)7-14-8-16(28-20(14)17)10-23-21(26)13-3-2-6-24(27)11-13/h2-7,9,11,16H,8,10H2,1H3,(H,23,26).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.12, 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]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 45166583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).