N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide

C14H14N2O4S — CID 103800416

IUPACN-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
SMILESCCc1ccsc1CNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C14H14N2O4S/c1-2-9-6-7-21-12(9)8-15-14(18)10-4-3-5-11(13(10)17)16(19)20/h3-7,17H,2,8H2,1H3,(H,15,18)
InChIKeyGIANOEJYOAUZOR-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.85
Rot. Bonds5

About N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide

N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide (PubChem CID 103800416) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
PubChem CID103800416
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
SMILESCCc1ccsc1CNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C14H14N2O4S/c1-2-9-6-7-21-12(9)8-15-14(18)10-4-3-5-11(13(10)17)16(19)20/h3-7,17H,2,8H2,1H3,(H,15,18)
InChIKeyGIANOEJYOAUZOR-UHFFFAOYSA-N
XLogP2.85
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.85
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

2-hydroxy-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103800073
2-hydroxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
CID 103800333
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103746388
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 103746398
2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide
CID 103749147
N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
CID 103800350
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
CID 58418423
CID 58418423
N-(3-ethylphenyl)-2-hydroxy-3-nitrobenzamide
CID 102740871
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide (CID 103800416) is N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide is CCc1ccsc1CNC(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide?
The InChIKey is GIANOEJYOAUZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-9-6-7-21-12(9)8-15-14(18)10-4-3-5-11(13(10)17)16(19)20/h3-7,17H,2,8H2,1H3,(H,15,18).
What are the key properties of N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide?
N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide has a molecular weight of 306.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 103800416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).