N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide

C20H15N3O5S — CID 90613118

IUPACN-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide
SMILESO=C(NCc1ccc(C(=O)c2ccccc2)s1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5S/c24-18(13-6-2-1-3-7-13)17-11-10-14(29-17)12-21-19(25)20(26)22-15-8-4-5-9-16(15)23(27)28/h1-11H,12H2,(H,21,25)(H,22,26)
InChIKeyLMXOJCHUUXHQSX-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.14
Rot. Bonds6

About N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide

N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide (PubChem CID 90613118) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide
PubChem CID90613118
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC NameN-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide
SMILESO=C(NCc1ccc(C(=O)c2ccccc2)s1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5S/c24-18(13-6-2-1-3-7-13)17-11-10-14(29-17)12-21-19(25)20(26)22-15-8-4-5-9-16(15)23(27)28/h1-11H,12H2,(H,21,25)(H,22,26)
InChIKeyLMXOJCHUUXHQSX-UHFFFAOYSA-N
XLogP3.14
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 90613030
N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 90612908
N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-methylquinolin-4-yl)oxamide
CID 90613137
N-[(4-fluorophenyl)methyl]-N'-(2-nitrophenyl)oxamide
CID 7585343
methyl N-[(5-benzoylthiophen-2-yl)methyl]carbamate
CID 90612849
N'-[(5-benzoylthiophen-2-yl)methyl]-N-(oxolan-2-ylmethyl)oxamide
CID 90613141
1-[(5-benzoylthiophen-2-yl)methyl]-3-cyclopropylurea
CID 90613154
1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea
CID 90613156
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
N-[(5-benzoylthiophen-2-yl)methyl]-3,4-dimethylbenzamide
CID 90612882
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide?
The IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide (CID 90613118) is N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide.
What is the SMILES notation for N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide?
The canonical SMILES for N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide is O=C(NCc1ccc(C(=O)c2ccccc2)s1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide?
The InChIKey is LMXOJCHUUXHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c24-18(13-6-2-1-3-7-13)17-11-10-14(29-17)12-21-19(25)20(26)22-15-8-4-5-9-16(15)23(27)28/h1-11H,12H2,(H,21,25)(H,22,26).
What are the key properties of N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide?
N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide has a molecular weight of 409.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide is sourced from PubChem (CID 90613118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).