N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide

C15H16N2O4S — CID 90499802

IUPACN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)(O)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-10-8-11(5-6-12(10)17(20)21)14(18)16-9-15(2,19)13-4-3-7-22-13/h3-8,19H,9H2,1-2H3,(H,16,18)
InChIKeySYFUOZBIRPNMJJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.60
Rot. Bonds5

About N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide

N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide (PubChem CID 90499802) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
PubChem CID90499802
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)(O)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-10-8-11(5-6-12(10)17(20)21)14(18)16-9-15(2,19)13-4-3-7-22-13/h3-8,19H,9H2,1-2H3,(H,16,18)
InChIKeySYFUOZBIRPNMJJ-UHFFFAOYSA-N
XLogP2.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.60
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-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 90499784
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90499855
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]thiophene-3-carboxamide
CID 95983240
N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-1,3-benzothiazole-6-carboxamide
CID 99816829
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea
CID 111442853
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
3-cyano-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]benzamide
CID 95983254

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide (CID 90499802) is N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(C)(O)c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide?
The InChIKey is SYFUOZBIRPNMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-10-8-11(5-6-12(10)17(20)21)14(18)16-9-15(2,19)13-4-3-7-22-13/h3-8,19H,9H2,1-2H3,(H,16,18).
What are the key properties of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide?
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide has a molecular weight of 320.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 90499802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).