3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide

C16H17N3O4S — CID 112766153

IUPAC3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1cccs1
InChIInChI=1S/C16H17N3O4S/c1-10(14-7-4-8-24-14)17-15(20)11(2)18-16(21)12-5-3-6-13(9-12)19(22)23/h3-11H,1-2H3,(H,17,20)(H,18,21)
InChIKeyMRDDSPSBUMYZKS-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.65
Rot. Bonds6

About 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide

3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide (PubChem CID 112766153) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
PubChem CID112766153
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1cccs1
InChIInChI=1S/C16H17N3O4S/c1-10(14-7-4-8-24-14)17-15(20)11(2)18-16(21)12-5-3-6-13(9-12)19(22)23/h3-11H,1-2H3,(H,17,20)(H,18,21)
InChIKeyMRDDSPSBUMYZKS-UHFFFAOYSA-N
XLogP2.65
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.65
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

N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55360649
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
2-amino-N-[1-(3-nitrophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 115286471

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide (CID 112766153) is 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1cccs1.
What is the InChIKey of 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide?
The InChIKey is MRDDSPSBUMYZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10(14-7-4-8-24-14)17-15(20)11(2)18-16(21)12-5-3-6-13(9-12)19(22)23/h3-11H,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide?
3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide has a molecular weight of 347.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide is sourced from PubChem (CID 112766153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).