(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol

C11H18N2O4S — CID 103942057

IUPAC(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCOCCN(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H18N2O4S/c1-4-17-6-5-12(3)11-9(13(15)16)7-10(18-11)8(2)14/h7-8,14H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyZIPNMIFWBOAWPZ-MRVPVSSYSA-N
MW274.34 g/mol
LogP2.18
Rot. Bonds7

About (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942057) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID103942057
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCOCCN(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H18N2O4S/c1-4-17-6-5-12(3)11-9(13(15)16)7-10(18-11)8(2)14/h7-8,14H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyZIPNMIFWBOAWPZ-MRVPVSSYSA-N
XLogP2.18
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941749
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
1-[5-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964368
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 103942057) is (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol is CCOCCN(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is ZIPNMIFWBOAWPZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-4-17-6-5-12(3)11-9(13(15)16)7-10(18-11)8(2)14/h7-8,14H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 274.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).