(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone

C11H14N2O4S — CID 75392765

IUPAC(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone
SMILESCCC1CN(C(=O)c2csc([N+](=O)[O-])c2)CC1O
InChIInChI=1S/C11H14N2O4S/c1-2-7-4-12(5-9(7)14)11(15)8-3-10(13(16)17)18-6-8/h3,6-7,9,14H,2,4-5H2,1H3
InChIKeyYFWLORGSAOXBBK-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.50
Rot. Bonds3

About (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone

(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone (PubChem CID 75392765) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone
PubChem CID75392765
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone
SMILESCCC1CN(C(=O)c2csc([N+](=O)[O-])c2)CC1O
InChIInChI=1S/C11H14N2O4S/c1-2-7-4-12(5-9(7)14)11(15)8-3-10(13(16)17)18-6-8/h3,6-7,9,14H,2,4-5H2,1H3
InChIKeyYFWLORGSAOXBBK-UHFFFAOYSA-N
XLogP1.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
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'}

Analyze (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone 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

(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 78925309
(3R)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 81118673
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119541104
(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 64978377
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790786
(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63240649
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-nitrothiophene-3-carboxamide
CID 112834504
(2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 64979919
5-nitrothiophene-3-carboxylate
CID 6975462
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The IUPAC name of (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone (CID 75392765) is (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone.
What is the SMILES notation for (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The canonical SMILES for (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone is CCC1CN(C(=O)c2csc([N+](=O)[O-])c2)CC1O.
What is the InChIKey of (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The InChIKey is YFWLORGSAOXBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-2-7-4-12(5-9(7)14)11(15)8-3-10(13(16)17)18-6-8/h3,6-7,9,14H,2,4-5H2,1H3.
What are the key properties of (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone?
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone has a molecular weight of 270.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone is sourced from PubChem (CID 75392765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).