N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide

C14H14N2O4S — CID 90496756

IUPACN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
SMILESCc1ccsc1C(O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4S/c1-9-5-6-21-13(9)12(17)8-15-14(18)10-3-2-4-11(7-10)16(19)20/h2-7,12,17H,8H2,1H3,(H,15,18)
InChIKeyCJUDFCFPTMBNAS-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.43
Rot. Bonds5

About N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide

N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide (PubChem CID 90496756) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
PubChem CID90496756
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
SMILESCc1ccsc1C(O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4S/c1-9-5-6-21-13(9)12(17)8-15-14(18)10-3-2-4-11(7-10)16(19)20/h2-7,12,17H,8H2,1H3,(H,15,18)
InChIKeyCJUDFCFPTMBNAS-UHFFFAOYSA-N
XLogP2.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.43
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-(3-methylthiophen-2-yl)-3-nitrobenzamide
CID 19689915
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
3,4-difluoro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]benzamide
CID 95366989
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide
CID 90496744
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
CID 121132093
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-4-propylbenzamide
CID 90496748
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide (CID 90496756) is N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide is Cc1ccsc1C(O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide?
The InChIKey is CJUDFCFPTMBNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-5-6-21-13(9)12(17)8-15-14(18)10-3-2-4-11(7-10)16(19)20/h2-7,12,17H,8H2,1H3,(H,15,18).
What are the key properties of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide?
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide has a molecular weight of 306.34 g/mol, XLogP of 2.43, 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-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 90496756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).