N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide

C21H17ClN2O4S — CID 45201264

IUPACN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cc[n+]([O-])cc2)O3)s1
InChIInChI=1S/C21H17ClN2O4S/c1-12(25)18-2-3-19(29-18)14-8-15-9-16(28-20(15)17(22)10-14)11-23-21(26)13-4-6-24(27)7-5-13/h2-8,10,16H,9,11H2,1H3,(H,23,26)
InChIKeyQPRDEHOAKQAPAH-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.64
Rot. Bonds5

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

N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 45201264) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID45201264
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC NameN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cc[n+]([O-])cc2)O3)s1
InChIInChI=1S/C21H17ClN2O4S/c1-12(25)18-2-3-19(29-18)14-8-15-9-16(28-20(15)17(22)10-14)11-23-21(26)13-4-6-24(27)7-5-13/h2-8,10,16H,9,11H2,1H3,(H,23,26)
InChIKeyQPRDEHOAKQAPAH-UHFFFAOYSA-N
XLogP3.64
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.64
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-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 45201264) is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cc[n+]([O-])cc2)O3)s1.
What is the InChIKey of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is QPRDEHOAKQAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-12(25)18-2-3-19(29-18)14-8-15-9-16(28-20(15)17(22)10-14)11-23-21(26)13-4-6-24(27)7-5-13/h2-8,10,16H,9,11H2,1H3,(H,23,26).
What are the key properties of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 45201264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).