N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide

C19H14N2O4S — CID 90612908

IUPACN-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(C(=O)c2ccccc2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O4S/c22-18(13-5-2-1-3-6-13)17-10-9-16(26-17)12-20-19(23)14-7-4-8-15(11-14)21(24)25/h1-11H,12H2,(H,20,23)
InChIKeyMMYIKJOXGHOTSB-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.82
Rot. Bonds6

About N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide

N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide (PubChem CID 90612908) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide
PubChem CID90612908
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC NameN-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(C(=O)c2ccccc2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O4S/c22-18(13-5-2-1-3-6-13)17-10-9-16(26-17)12-20-19(23)14-7-4-8-15(11-14)21(24)25/h1-11H,12H2,(H,20,23)
InChIKeyMMYIKJOXGHOTSB-UHFFFAOYSA-N
XLogP3.82
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
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-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(5-benzoylthiophen-2-yl)methyl]-3,4-dimethylbenzamide
CID 90612882
3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide
CID 121133761
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
methyl N-[(5-benzoylthiophen-2-yl)methyl]carbamate
CID 90612849
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[(5-acetylthiophen-2-yl)methyl]benzamide
CID 102052136
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide (CID 90612908) is N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide is O=C(NCc1ccc(C(=O)c2ccccc2)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is MMYIKJOXGHOTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c22-18(13-5-2-1-3-6-13)17-10-9-16(26-17)12-20-19(23)14-7-4-8-15(11-14)21(24)25/h1-11H,12H2,(H,20,23).
What are the key properties of N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide?
N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 366.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 90612908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).