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

C14H14N2O4S — CID 90524043

IUPACN-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide
SMILESO=C(NCCC(O)c1cccs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c17-12(13-6-3-9-21-13)7-8-15-14(18)10-4-1-2-5-11(10)16(19)20/h1-6,9,12,17H,7-8H2,(H,15,18)
InChIKeyCYUIGAGWAKEKOC-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.51
Rot. Bonds6

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

N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide (PubChem CID 90524043) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide
PubChem CID90524043
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide
SMILESO=C(NCCC(O)c1cccs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c17-12(13-6-3-9-21-13)7-8-15-14(18)10-4-1-2-5-11(10)16(19)20/h1-6,9,12,17H,7-8H2,(H,15,18)
InChIKeyCYUIGAGWAKEKOC-UHFFFAOYSA-N
XLogP2.51
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.51
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-thiophen-2-ylethyl)-2-nitrobenzamide
CID 90500007
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
CID 90523368
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide
CID 121133067
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-methylpropanamide
CID 90523992
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
CID 71787831
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N'-(2-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3108599
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide (CID 90524043) is N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide is O=C(NCCC(O)c1cccs1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide?
The InChIKey is CYUIGAGWAKEKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-12(13-6-3-9-21-13)7-8-15-14(18)10-4-1-2-5-11(10)16(19)20/h1-6,9,12,17H,7-8H2,(H,15,18).
What are the key properties of N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide?
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide has a molecular weight of 306.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 90524043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).