5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide

C12H9BrN2O4S — CID 1247109

IUPAC5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H9BrN2O4S/c1-19-9-3-2-7(15(17)18)6-8(9)14-12(16)10-4-5-11(13)20-10/h2-6H,1H3,(H,14,16)
InChIKeyKJUXXNMVTXCYAR-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.68
Rot. Bonds4

About 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide

5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide (PubChem CID 1247109) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide
PubChem CID1247109
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC Name5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H9BrN2O4S/c1-19-9-3-2-7(15(17)18)6-8(9)14-12(16)10-4-5-11(13)20-10/h2-6H,1H3,(H,14,16)
InChIKeyKJUXXNMVTXCYAR-UHFFFAOYSA-N
XLogP3.68
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide (CID 1247109) is 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide?
The InChIKey is KJUXXNMVTXCYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c1-19-9-3-2-7(15(17)18)6-8(9)14-12(16)10-4-5-11(13)20-10/h2-6H,1H3,(H,14,16).
What are the key properties of 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide?
5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide has a molecular weight of 357.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 1247109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).