N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide

C13H12BrN3O2S — CID 107965133

IUPACN-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide
SMILESN/C(=N/O)C(NC(=O)c1csc(Br)c1)c1ccccc1
InChIInChI=1S/C13H12BrN3O2S/c14-10-6-9(7-20-10)13(18)16-11(12(15)17-19)8-4-2-1-3-5-8/h1-7,11,19H,(H2,15,17)(H,16,18)
InChIKeyLDVUDSRTMJLEAH-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.73
Rot. Bonds4

About N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide

N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide (PubChem CID 107965133) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide
PubChem CID107965133
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC NameN-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide
SMILESN/C(=N/O)C(NC(=O)c1csc(Br)c1)c1ccccc1
InChIInChI=1S/C13H12BrN3O2S/c14-10-6-9(7-20-10)13(18)16-11(12(15)17-19)8-4-2-1-3-5-8/h1-7,11,19H,(H2,15,17)(H,16,18)
InChIKeyLDVUDSRTMJLEAH-UHFFFAOYSA-N
XLogP2.73
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-hydroxyimino-1-phenylethyl)-1H-pyrazole-4-carboxamide
CID 76983689
N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiophene-3-carboxamide
CID 79808144
5-bromo-N-(2,2-dimethyl-1-phenylpropyl)thiophene-3-carboxamide
CID 63523884
5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
CID 95026928
N-(2-amino-2-hydroxyimino-1-phenylethyl)-5-bromopyridine-2-carboxamide
CID 76978921
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide
CID 107965180
N-(2-amino-2-hydroxyimino-1-phenylethyl)-4-methylthiadiazole-5-carboxamide
CID 77059315
methyl 2-[(5-bromothiophene-3-carbonyl)amino]propanoate
CID 60735474
2-N-[(1S)-2-amino-2-oxo-1-phenylethyl]thiophene-2,4-dicarboxamide
CID 94480093
2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114916690
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
N-(2-amino-2-hydroxyiminoethyl)-5-bromothiophene-3-carboxamide
CID 107965115

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide?
The IUPAC name of N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide (CID 107965133) is N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide.
What is the SMILES notation for N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide?
The canonical SMILES for N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide is N/C(=N/O)C(NC(=O)c1csc(Br)c1)c1ccccc1.
What is the InChIKey of N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide?
The InChIKey is LDVUDSRTMJLEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c14-10-6-9(7-20-10)13(18)16-11(12(15)17-19)8-4-2-1-3-5-8/h1-7,11,19H,(H2,15,17)(H,16,18).
What are the key properties of N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide?
N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide has a molecular weight of 354.23 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide is sourced from PubChem (CID 107965133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).