N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

C13H16N3O4S+ — CID 53291584

IUPACN-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1c(=O)o[nH][n+]1C
InChIInChI=1S/C13H15N3O4S/c1-3-19-10-7-5-4-6-9(10)14-11(17)8-21-12-13(18)20-15-16(12)2/h4-7H,3,8H2,1-2H3,(H-,14,15,17,18)/p+1
InChIKeyBQEMKQFFVQARHK-UHFFFAOYSA-O
MW310.36 g/mol
LogP0.92
Rot. Bonds6

About N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (PubChem CID 53291584) has the molecular formula C13H16N3O4S+ and a molecular weight of 310.36 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
PubChem CID53291584
Molecular FormulaC13H16N3O4S+
Molecular Weight310.36 g/mol
Exact Mass310.09
IUPAC NameN-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1c(=O)o[nH][n+]1C
InChIInChI=1S/C13H15N3O4S/c1-3-19-10-7-5-4-6-9(10)14-11(17)8-21-12-13(18)20-15-16(12)2/h4-7H,3,8H2,1-2H3,(H-,14,15,17,18)/p+1
InChIKeyBQEMKQFFVQARHK-UHFFFAOYSA-O
XLogP0.92
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291470
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 53291380
N-(2-ethoxyphenyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595241
N-(2-ethoxyphenyl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
CID 4567199
2-(2-chlorophenyl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 2337984
4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291393
CID 174193763
CID 174193763
N-(2-ethoxyphenyl)-2-quinoxalin-2-ylsulfanylacetamide
CID 34905335
N-(2-ethoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135466669
2-(3-aminopyrazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 106678992
N-(2-ethoxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3370922
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (CID 53291584) is N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSc1c(=O)o[nH][n+]1C.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The InChIKey is BQEMKQFFVQARHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N3O4S/c1-3-19-10-7-5-4-6-9(10)14-11(17)8-21-12-13(18)20-15-16(12)2/h4-7H,3,8H2,1-2H3,(H-,14,15,17,18)/p+1.
What are the key properties of N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide has a molecular weight of 310.36 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53291584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).