2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide

C13H12ClN3O3S — CID 107200057

IUPAC2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N)c1cccs1
InChIInChI=1S/C13H12ClN3O3S/c1-7(11-3-2-4-21-11)16-13(18)9-5-8(17(19)20)6-10(14)12(9)15/h2-7H,15H2,1H3,(H,16,18)
InChIKeyYSUJVHUOGKPUNI-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.38
Rot. Bonds4

About 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide

2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide (PubChem CID 107200057) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide
PubChem CID107200057
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N)c1cccs1
InChIInChI=1S/C13H12ClN3O3S/c1-7(11-3-2-4-21-11)16-13(18)9-5-8(17(19)20)6-10(14)12(9)15/h2-7H,15H2,1H3,(H,16,18)
InChIKeyYSUJVHUOGKPUNI-UHFFFAOYSA-N
XLogP3.38
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.38
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

2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 107190097
5-amino-2,3-dichloro-N-(1-thiophen-2-ylethyl)benzamide
CID 107183624
2-chloro-N-(1-thiophen-2-ylethyl)benzamide
CID 42907549
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 107200617
2,5-difluoro-4-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 104699258
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
2-amino-3-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 107199933
2-amino-3-chloro-5-nitro-N-phenylbenzamide
CID 107199870
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
2-amino-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81407916

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide?
The IUPAC name of 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide (CID 107200057) is 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide is CC(NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N)c1cccs1.
What is the InChIKey of 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide?
The InChIKey is YSUJVHUOGKPUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7(11-3-2-4-21-11)16-13(18)9-5-8(17(19)20)6-10(14)12(9)15/h2-7H,15H2,1H3,(H,16,18).
What are the key properties of 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide?
2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide has a molecular weight of 325.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 107200057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).