N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide

C15H14BrFN2O3S — CID 55593771

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C15H14BrFN2O3S/c1-3-18(8-10-6-11(16)4-5-12(10)17)15(20)14-7-13(19(21)22)9(2)23-14/h4-7H,3,8H2,1-2H3
InChIKeyVICPIHWRYMPUGY-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.53
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 55593771) has the molecular formula C15H14BrFN2O3S and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID55593771
Molecular FormulaC15H14BrFN2O3S
Molecular Weight401.26 g/mol
Exact Mass399.99
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C15H14BrFN2O3S/c1-3-18(8-10-6-11(16)4-5-12(10)17)15(20)14-7-13(19(21)22)9(2)23-14/h4-7H,3,8H2,1-2H3
InChIKeyVICPIHWRYMPUGY-UHFFFAOYSA-N
XLogP4.53
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.53
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-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
CID 55587717
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide
CID 55587782
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-sulfamoylbenzamide
CID 55586408
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide
CID 60506604
1-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcyclopropane-1-carboxamide;hydrochloride
CID 119764808
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-7-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 55594450
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-6-oxo-1H-pyridazine-3-carboxamide
CID 86926377
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 55594677
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-phenylpropanamide
CID 120591123
N-[(5-bromo-2-fluorophenyl)methyl]-4-(cyclopropylsulfamoyl)-N-ethylbenzamide
CID 55594795
4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide
CID 112725711

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide (CID 55593771) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide is CCN(Cc1cc(Br)ccc1F)C(=O)c1cc([N+](=O)[O-])c(C)s1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is VICPIHWRYMPUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O3S/c1-3-18(8-10-6-11(16)4-5-12(10)17)15(20)14-7-13(19(21)22)9(2)23-14/h4-7H,3,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 401.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 55593771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).