3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide

C18H14N2O3S — CID 46449776

IUPAC3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
SMILESO=C(NC(c1ccccc1)c1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O3S/c21-18(14-8-4-9-15(12-14)20(22)23)19-17(16-10-5-11-24-16)13-6-2-1-3-7-13/h1-12,17H,(H,19,21)
InChIKeyLKHQNQVQIUSPNF-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.18
Rot. Bonds5

About 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide

3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide (PubChem CID 46449776) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
PubChem CID46449776
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
SMILESO=C(NC(c1ccccc1)c1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O3S/c21-18(14-8-4-9-15(12-14)20(22)23)19-17(16-10-5-11-24-16)13-6-2-1-3-7-13/h1-12,17H,(H,19,21)
InChIKeyLKHQNQVQIUSPNF-UHFFFAOYSA-N
XLogP4.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(R)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928120
N-[(S)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928119
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 55394717
3-methoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820699
3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
CID 112766153
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
3,5-difluoro-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8854012
4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 41263224
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46565128
4-chloro-N-[(R)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820635

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide?
The IUPAC name of 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide (CID 46449776) is 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide?
The canonical SMILES for 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide is O=C(NC(c1ccccc1)c1cccs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide?
The InChIKey is LKHQNQVQIUSPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-18(14-8-4-9-15(12-14)20(22)23)19-17(16-10-5-11-24-16)13-6-2-1-3-7-13/h1-12,17H,(H,19,21).
What are the key properties of 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide?
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide has a molecular weight of 338.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 46449776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).