N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide

C17H15ClN2O4S — CID 135136349

IUPACN-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide
SMILESCN(Cc1ccccc1)C(=O)C(=O)N(C=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H15ClN2O4S/c1-19(9-12-5-3-2-4-6-12)16(23)17(24)20(11-21)10-13(22)14-7-8-15(18)25-14/h2-8,11H,9-10H2,1H3
InChIKeyJPGBFGVWEGNQIW-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.23
Rot. Bonds6

About N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide

N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide (PubChem CID 135136349) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide.

Molecular Properties

Compound NameN-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide
PubChem CID135136349
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC NameN-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide
SMILESCN(Cc1ccccc1)C(=O)C(=O)N(C=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H15ClN2O4S/c1-19(9-12-5-3-2-4-6-12)16(23)17(24)20(11-21)10-13(22)14-7-8-15(18)25-14/h2-8,11H,9-10H2,1H3
InChIKeyJPGBFGVWEGNQIW-UHFFFAOYSA-N
XLogP2.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 62051633
1-(5-chlorothiophen-2-yl)-2-[methyl(2-methylsulfanylethyl)amino]ethanone
CID 112661989
1-(5-chlorothiophen-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43228210
1-(5-chlorothiophen-2-yl)-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 62029604
2-[[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 62050605
1-(5-chlorothiophen-2-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61428736
1-(5-chlorothiophen-2-yl)-2-phenylmethoxyethanone
CID 62030962
N-benzyl-N,N'-dimethyl-N'-phenyloxamide
CID 108518736
1-(5-chlorothiophen-2-yl)-2-phenylsulfanylethanone
CID 43413346
3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid
CID 130891258
4-(5-chlorothiophen-2-yl)-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55347528
1-(5-chlorothiophen-2-yl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]ethanone
CID 55010591

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide?
The IUPAC name of N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide (CID 135136349) is N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide.
What is the SMILES notation for N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide?
The canonical SMILES for N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide is CN(Cc1ccccc1)C(=O)C(=O)N(C=O)CC(=O)c1ccc(Cl)s1.
What is the InChIKey of N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide?
The InChIKey is JPGBFGVWEGNQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-19(9-12-5-3-2-4-6-12)16(23)17(24)20(11-21)10-13(22)14-7-8-15(18)25-14/h2-8,11H,9-10H2,1H3.
What are the key properties of N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide?
N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide has a molecular weight of 378.84 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N'-formyl-N-methyloxamide is sourced from PubChem (CID 135136349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).