(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol

C11H16N2O4S — CID 103941727

IUPAC(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(CCO)C2CC2)s1
InChIInChI=1S/C11H16N2O4S/c1-7(15)10-6-9(13(16)17)11(18-10)12(4-5-14)8-2-3-8/h6-8,14-15H,2-5H2,1H3/t7-/m1/s1
InChIKeyJDALMNOPWUEAIN-SSDOTTSWSA-N
MW272.33 g/mol
LogP1.67
Rot. Bonds6

About (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941727) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID103941727
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(CCO)C2CC2)s1
InChIInChI=1S/C11H16N2O4S/c1-7(15)10-6-9(13(16)17)11(18-10)12(4-5-14)8-2-3-8/h6-8,14-15H,2-5H2,1H3/t7-/m1/s1
InChIKeyJDALMNOPWUEAIN-SSDOTTSWSA-N
XLogP1.67
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.67
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'}

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Related Compounds

1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964444
3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
CID 102864189
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103942046
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 103941727) is (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])c(N(CCO)C2CC2)s1.
What is the InChIKey of (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is JDALMNOPWUEAIN-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7(15)10-6-9(13(16)17)11(18-10)12(4-5-14)8-2-3-8/h6-8,14-15H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 272.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).