5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide

C13H8BrN3O3S — CID 79987442

IUPAC5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)sc1Br
InChIInChI=1S/C13H8BrN3O3S/c1-7-4-11(21-12(7)14)13(18)16-10-3-2-9(17(19)20)5-8(10)6-15/h2-5H,1H3,(H,16,18)
InChIKeyDWBYSSYTUXKJKF-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.85
Rot. Bonds3

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

5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide (PubChem CID 79987442) has the molecular formula C13H8BrN3O3S and a molecular weight of 366.20 g/mol. Its IUPAC name is 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
PubChem CID79987442
Molecular FormulaC13H8BrN3O3S
Molecular Weight366.20 g/mol
Exact Mass364.95
IUPAC Name5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)sc1Br
InChIInChI=1S/C13H8BrN3O3S/c1-7-4-11(21-12(7)14)13(18)16-10-3-2-9(17(19)20)5-8(10)6-15/h2-5H,1H3,(H,16,18)
InChIKeyDWBYSSYTUXKJKF-UHFFFAOYSA-N
XLogP3.85
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-(2-cyano-4-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 79953525
5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 103894360
4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide
CID 19205255
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-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987721
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
CID 60704050
N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide
CID 80537159
N-(2-cyano-4-fluorophenyl)-4,5-dimethylthiophene-2-carboxamide
CID 79954018
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
5-bromo-N-(2-cyano-3-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 79925633
4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19507747

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide (CID 79987442) is 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)sc1Br.
What is the InChIKey of 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide?
The InChIKey is DWBYSSYTUXKJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O3S/c1-7-4-11(21-12(7)14)13(18)16-10-3-2-9(17(19)20)5-8(10)6-15/h2-5H,1H3,(H,16,18).
What are the key properties of 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide?
5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide has a molecular weight of 366.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79987442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).