N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide

C13H12N2O4S — CID 63182470

IUPACN-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
SMILESO=C(NC(CO)c1ccccc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H12N2O4S/c16-8-10(9-4-2-1-3-5-9)14-13(17)11-6-7-12(20-11)15(18)19/h1-7,10,16H,8H2,(H,14,17)
InChIKeyFJLVSTFMYPGZCJ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.12
Rot. Bonds5

About N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide

N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide (PubChem CID 63182470) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
PubChem CID63182470
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
SMILESO=C(NC(CO)c1ccccc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H12N2O4S/c16-8-10(9-4-2-1-3-5-9)14-13(17)11-6-7-12(20-11)15(18)19/h1-7,10,16H,8H2,(H,14,17)
InChIKeyFJLVSTFMYPGZCJ-UHFFFAOYSA-N
XLogP2.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-carboxamide
CID 63184449
5-chloro-N-(2-hydroxy-1-phenylethyl)thiophene-2-carboxamide
CID 63182495
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 79253129
N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 43390314
2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-phenylethanol
CID 102770772
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
2-N-hydroxy-5-N-(3-hydroxy-1-phenylpropyl)thiophene-2,5-dicarboxamide
CID 10064609

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide (CID 63182470) is N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide is O=C(NC(CO)c1ccccc1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is FJLVSTFMYPGZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-8-10(9-4-2-1-3-5-9)14-13(17)11-6-7-12(20-11)15(18)19/h1-7,10,16H,8H2,(H,14,17).
What are the key properties of N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide?
N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 292.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 63182470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).