5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide

C14H13BrN2O3S — CID 79987721

IUPAC5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C)c(Br)s2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H13BrN2O3S/c1-7-4-10(11(17(19)20)5-8(7)2)16-14(18)12-6-9(3)13(15)21-12/h4-6H,1-3H3,(H,16,18)
InChIKeyJXDRTRAMAFTQOM-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.60
Rot. Bonds3

About 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide

5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide (PubChem CID 79987721) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
PubChem CID79987721
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C)c(Br)s2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H13BrN2O3S/c1-7-4-10(11(17(19)20)5-8(7)2)16-14(18)12-6-9(3)13(15)21-12/h4-6H,1-3H3,(H,16,18)
InChIKeyJXDRTRAMAFTQOM-UHFFFAOYSA-N
XLogP4.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.60
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'}

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Related Compounds

5-bromo-4-methyl-N-(5-methyl-2-nitrophenyl)thiophene-2-carboxamide
CID 115912663
5-bromo-N-(4-bromo-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79986830
5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 103894360
5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987442
4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide
CID 19205255
4,5-dibromo-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19205153
5-bromo-N-(2,5-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
CID 103586267
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide
CID 79692955
6-bromo-N-(4,5-dimethyl-2-nitrophenyl)pyridine-3-carboxamide
CID 66465119
N-(2-aminophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79976427
5-bromo-N-(3-hydroxy-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79990193

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide (CID 79987721) is 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide is Cc1cc(NC(=O)c2cc(C)c(Br)s2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide?
The InChIKey is JXDRTRAMAFTQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-7-4-10(11(17(19)20)5-8(7)2)16-14(18)12-6-9(3)13(15)21-12/h4-6H,1-3H3,(H,16,18).
What are the key properties of 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide?
5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide has a molecular weight of 369.24 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79987721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).