(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol

C13H13NO5S — CID 103942238

IUPAC(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCOc1ccccc1Oc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO5S/c1-8(15)12-7-9(14(16)17)13(20-12)19-11-6-4-3-5-10(11)18-2/h3-8,15H,1-2H3/t8-/m1/s1
InChIKeyAJTOPIKVEZADFK-MRVPVSSYSA-N
MW295.32 g/mol
LogP3.51
Rot. Bonds5

About (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942238) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
PubChem CID103942238
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCOc1ccccc1Oc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO5S/c1-8(15)12-7-9(14(16)17)13(20-12)19-11-6-4-3-5-10(11)18-2/h3-8,15H,1-2H3/t8-/m1/s1
InChIKeyAJTOPIKVEZADFK-MRVPVSSYSA-N
XLogP3.51
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol 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

2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide
CID 103942172
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
1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964241
(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
(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
CID 103942325
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol (CID 103942238) is (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol is COc1ccccc1Oc1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is AJTOPIKVEZADFK-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8(15)12-7-9(14(16)17)13(20-12)19-11-6-4-3-5-10(11)18-2/h3-8,15H,1-2H3/t8-/m1/s1.
What are the key properties of (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 295.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).