N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide

C14H13BrN2O3S — CID 61409828

IUPACN-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(C)Cc2csc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3S/c1-9-4-3-5-11(13(9)17(19)20)14(18)16(2)7-10-6-12(15)21-8-10/h3-6,8H,7H2,1-2H3
InChIKeyOIXHLQCYUSQCEP-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.00
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide

N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide (PubChem CID 61409828) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
PubChem CID61409828
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(C)Cc2csc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3S/c1-9-4-3-5-11(13(9)17(19)20)14(18)16(2)7-10-6-12(15)21-8-10/h3-6,8H,7H2,1-2H3
InChIKeyOIXHLQCYUSQCEP-UHFFFAOYSA-N
XLogP4.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.00
H-Bond Donors ≤ 50
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-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 55780843
N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 61409955
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylbenzamide
CID 54983720
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbenzamide
CID 65307667
N-[(6-methoxynaphthalen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 18116967
N-[(5-bromothiophen-3-yl)methyl]-2-fluoro-N,5-dimethylbenzamide
CID 62515714
2-bromo-N-[(5-bromothiophen-3-yl)methyl]-N-methylpyridine-3-carboxamide
CID 103754914
N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N,2-dimethylbenzamide
CID 82883457
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 54984126
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 54984120

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide (CID 61409828) is N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide is Cc1cccc(C(=O)N(C)Cc2csc(Br)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide?
The InChIKey is OIXHLQCYUSQCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-9-4-3-5-11(13(9)17(19)20)14(18)16(2)7-10-6-12(15)21-8-10/h3-6,8H,7H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide?
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide has a molecular weight of 369.24 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 61409828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).