2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide

C13H12N2O5S — CID 103942172

IUPAC2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Oc2ccccc2C(N)=O)s1
InChIInChI=1S/C13H12N2O5S/c1-7(16)11-6-9(15(18)19)13(21-11)20-10-5-3-2-4-8(10)12(14)17/h2-7,16H,1H3,(H2,14,17)/t7-/m0/s1
InChIKeyPLUSXLOADSRNKZ-ZETCQYMHSA-N
MW308.31 g/mol
LogP2.60
Rot. Bonds5

About 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide

2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide (PubChem CID 103942172) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide.

Molecular Properties

Compound Name2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide
PubChem CID103942172
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Oc2ccccc2C(N)=O)s1
InChIInChI=1S/C13H12N2O5S/c1-7(16)11-6-9(15(18)19)13(21-11)20-10-5-3-2-4-8(10)12(14)17/h2-7,16H,1H3,(H2,14,17)/t7-/m0/s1
InChIKeyPLUSXLOADSRNKZ-ZETCQYMHSA-N
XLogP2.60
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942180
(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942348
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
(1R)-1-[5-(2,5-dichlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942191
(1R)-1-[5-(4-bromo-2-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942313
(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942250
(1R)-1-[5-(2-bromo-4-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942248
(1R)-1-[5-(5-bromo-2-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942327
2-(4-acetyl-2-nitrophenoxy)benzamide
CID 9251324
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide?
The IUPAC name of 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide (CID 103942172) is 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide.
What is the SMILES notation for 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide?
The canonical SMILES for 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide is C[C@H](O)c1cc([N+](=O)[O-])c(Oc2ccccc2C(N)=O)s1.
What is the InChIKey of 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide?
The InChIKey is PLUSXLOADSRNKZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-7(16)11-6-9(15(18)19)13(21-11)20-10-5-3-2-4-8(10)12(14)17/h2-7,16H,1H3,(H2,14,17)/t7-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide?
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide has a molecular weight of 308.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide is sourced from PubChem (CID 103942172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).