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

C12H9BrN2O4S — CID 103894360

IUPAC5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)sc1Br
InChIInChI=1S/C12H9BrN2O4S/c1-6-4-10(20-11(6)13)12(17)14-8-5-7(15(18)19)2-3-9(8)16/h2-5,16H,1H3,(H,14,17)
InChIKeyPVUOQQGJYYMCCU-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.69
Rot. Bonds3

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

5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide (PubChem CID 103894360) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide
PubChem CID103894360
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC Name5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)sc1Br
InChIInChI=1S/C12H9BrN2O4S/c1-6-4-10(20-11(6)13)12(17)14-8-5-7(15(18)19)2-3-9(8)16/h2-5,16H,1H3,(H,14,17)
InChIKeyPVUOQQGJYYMCCU-UHFFFAOYSA-N
XLogP3.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

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
5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987721
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-(3-hydroxy-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79990193
N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 112771759
N-(2-hydroxy-5-nitrophenyl)-2,3-dimethylbenzamide
CID 103863236
N-(2-hydroxy-5-nitrophenyl)-2-iodo-3-methylbenzamide
CID 103894392
N-(2-hydroxy-5-nitrophenyl)-3-methylpyridine-2-carboxamide
CID 103894425
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266379
5-bromo-2-chloro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 103863256

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide (CID 103894360) is 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)sc1Br.
What is the InChIKey of 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide?
The InChIKey is PVUOQQGJYYMCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c1-6-4-10(20-11(6)13)12(17)14-8-5-7(15(18)19)2-3-9(8)16/h2-5,16H,1H3,(H,14,17).
What are the key properties of 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide?
5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide has a molecular weight of 357.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103894360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).