2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide

C12H9ClN2O3S — CID 896736

IUPAC2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H9ClN2O3S/c13-11-6-8(15(17)18)3-4-10(11)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16)
InChIKeyMYPRHMBYKCMVNA-UHFFFAOYSA-N
MW296.74 g/mol
LogP3.24
Rot. Bonds4

About 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide

2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 896736) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID896736
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H9ClN2O3S/c13-11-6-8(15(17)18)3-4-10(11)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16)
InChIKeyMYPRHMBYKCMVNA-UHFFFAOYSA-N
XLogP3.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 53.24
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'}

Analyze 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-{2,2,2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide
CID 2830271
4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 844960
N-(2-Chlorobenzyl)-N'-[(5-nitro-3-thienyl)carbonyl]urea
CID 587917
2-[(2-Chloro-4-nitrophenyl)carbonylamino]-4,5-dimethylthiophene-3-carboxamide
CID 1083345
2-(2-Chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine
CID 2880577
2-chloro-5-nitro-N-thiophen-3-ylbenzamide
CID 60328362
2-chloro-N-cyclopentyl-4-nitrobenzamide
CID 710872
3-methyl-4-nitro-N-(2-thienylmethyl)benzamide
CID 896358
N-(2-{4-nitrophenyl}-2-oxoethyl)-2-thiophenecarboxamide
CID 1210299
4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
CID 4968204
3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 897652
N-Allyl-2-chloro-4-nitrobenzamide
CID 1591523

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 896736) is 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide is O=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is MYPRHMBYKCMVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c13-11-6-8(15(17)18)3-4-10(11)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16).
What are the key properties of 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 296.74 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 896736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).