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

C14H14N2O4S — CID 121132093

IUPACN-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCC(O)c1ccsc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4S/c17-13(11-5-7-21-9-11)4-6-15-14(18)10-2-1-3-12(8-10)16(19)20/h1-3,5,7-9,13,17H,4,6H2,(H,15,18)
InChIKeyQWCLQMQSCWADCG-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.51
Rot. Bonds6

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

N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide (PubChem CID 121132093) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
PubChem CID121132093
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCC(O)c1ccsc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4S/c17-13(11-5-7-21-9-11)4-6-15-14(18)10-2-1-3-12(8-10)16(19)20/h1-3,5,7-9,13,17H,4,6H2,(H,15,18)
InChIKeyQWCLQMQSCWADCG-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-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide
CID 121133761
3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931514
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
4-ethyl-N-(3-hydroxy-3-thiophen-3-ylpropyl)benzamide
CID 121132069
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 90496756
N-(3-hydroxy-3-thiophen-3-ylpropyl)-4-propylbenzamide
CID 121132084

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide (CID 121132093) is N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide is O=C(NCCC(O)c1ccsc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide?
The InChIKey is QWCLQMQSCWADCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-13(11-5-7-21-9-11)4-6-15-14(18)10-2-1-3-12(8-10)16(19)20/h1-3,5,7-9,13,17H,4,6H2,(H,15,18).
What are the key properties of N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide?
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-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-3-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 121132093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).