3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide

C13H13N3O3S — CID 115548964

IUPAC3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide
SMILESCC(NC(=O)c1cccc(N)c1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C13H13N3O3S/c1-8(9-5-6-20-7-9)15-13(17)10-3-2-4-11(14)12(10)16(18)19/h2-8H,14H2,1H3,(H,15,17)
InChIKeyOIULZEFSBRLOLQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.73
Rot. Bonds4

About 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide

3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide (PubChem CID 115548964) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide
PubChem CID115548964
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide
SMILESCC(NC(=O)c1cccc(N)c1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C13H13N3O3S/c1-8(9-5-6-20-7-9)15-13(17)10-3-2-4-11(14)12(10)16(18)19/h2-8H,14H2,1H3,(H,15,17)
InChIKeyOIULZEFSBRLOLQ-UHFFFAOYSA-N
XLogP2.73
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-hydrazinyl-2-nitro-N-(1-thiophen-3-ylethyl)benzamide
CID 115549594
2-(methylamino)-3-nitro-N-(1-thiophen-3-ylethyl)benzamide
CID 115936726
2-amino-3-methyl-N-(1-thiophen-3-ylethyl)benzamide
CID 62842689
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
2-amino-5-fluoro-N-(1-thiophen-3-ylethyl)benzamide
CID 55122299
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
3-amino-N-(1-thiophen-3-ylethyl)pyridine-2-carboxamide
CID 104742232
3-amino-N-(1-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 62840601
6-amino-N-(1-thiophen-3-ylethyl)pyridine-2-carboxamide
CID 62844800
5-amino-2-methyl-N-(1-thiophen-3-ylethyl)benzamide
CID 55122397
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174
7-amino-N-(1-thiophen-3-ylethyl)-1H-indole-2-carboxamide
CID 63117832

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide?
The IUPAC name of 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide (CID 115548964) is 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide.
What is the SMILES notation for 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide?
The canonical SMILES for 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide is CC(NC(=O)c1cccc(N)c1[N+](=O)[O-])c1ccsc1.
What is the InChIKey of 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide?
The InChIKey is OIULZEFSBRLOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(9-5-6-20-7-9)15-13(17)10-3-2-4-11(14)12(10)16(18)19/h2-8H,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide?
3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide has a molecular weight of 291.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide is sourced from PubChem (CID 115548964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).