N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide

C22H21N3O4S — CID 55394717

IUPACN-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCc1ccc(C(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c2cccs2)cc1
InChIInChI=1S/C22H21N3O4S/c1-2-15-8-10-16(11-9-15)21(19-7-4-12-30-19)24-20(26)14-23-22(27)17-5-3-6-18(13-17)25(28)29/h3-13,21H,2,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyYSIQVCHOWXWZPY-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.85
Rot. Bonds8

About N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 55394717) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID55394717
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCc1ccc(C(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c2cccs2)cc1
InChIInChI=1S/C22H21N3O4S/c1-2-15-8-10-16(11-9-15)21(19-7-4-12-30-19)24-20(26)14-23-22(27)17-5-3-6-18(13-17)25(28)29/h3-13,21H,2,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyYSIQVCHOWXWZPY-UHFFFAOYSA-N
XLogP3.85
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55394738
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55499002
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395601
N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 56519413

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 55394717) is N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide is CCc1ccc(C(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c2cccs2)cc1.
What is the InChIKey of N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is YSIQVCHOWXWZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-15-8-10-16(11-9-15)21(19-7-4-12-30-19)24-20(26)14-23-22(27)17-5-3-6-18(13-17)25(28)29/h3-13,21H,2,14H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 423.49 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 55394717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).