4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide

C13H12BrN3O3S — CID 61409579

IUPAC4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN3O3S/c1-16(6-8-4-12(14)21-7-8)13(18)9-2-3-10(15)11(5-9)17(19)20/h2-5,7H,6,15H2,1H3
InChIKeyPCJRIGFJKKMHEU-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.27
Rot. Bonds4

About 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide

4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide (PubChem CID 61409579) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
PubChem CID61409579
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN3O3S/c1-16(6-8-4-12(14)21-7-8)13(18)9-2-3-10(15)11(5-9)17(19)20/h2-5,7H,6,15H2,1H3
InChIKeyPCJRIGFJKKMHEU-UHFFFAOYSA-N
XLogP3.27
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
4-bromo-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzamide
CID 81295413
N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 61409955
N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-N,3-dimethylbenzamide
CID 63210432
N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220862
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 54984126
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylbenzamide
CID 54983720
4-amino-N-[(2,4-difluorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 38220259
N-[(5-bromothiophen-3-yl)methyl]-4-cyano-N-methylbenzamide
CID 47389178
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 61409828
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide
CID 54987070

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide (CID 61409579) is 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide is CN(Cc1csc(Br)c1)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is PCJRIGFJKKMHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-16(6-8-4-12(14)21-7-8)13(18)9-2-3-10(15)11(5-9)17(19)20/h2-5,7H,6,15H2,1H3.
What are the key properties of 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide?
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 370.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 61409579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).