3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide

C9H12BrNO2S — CID 106434930

IUPAC3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
SMILESO=C(CCBr)NCC(O)c1ccsc1
InChIInChI=1S/C9H12BrNO2S/c10-3-1-9(13)11-5-8(12)7-2-4-14-6-7/h2,4,6,8,12H,1,3,5H2,(H,11,13)
InChIKeyDOTHOJSFDXWWGQ-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.68
Rot. Bonds5

About 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide

3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide (PubChem CID 106434930) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
PubChem CID106434930
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
SMILESO=C(CCBr)NCC(O)c1ccsc1
InChIInChI=1S/C9H12BrNO2S/c10-3-1-9(13)11-5-8(12)7-2-4-14-6-7/h2,4,6,8,12H,1,3,5H2,(H,11,13)
InChIKeyDOTHOJSFDXWWGQ-UHFFFAOYSA-N
XLogP1.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 106434922
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)acetamide
CID 103812170
6-acetamido-N-(2-hydroxy-2-thiophen-3-ylethyl)hexanamide
CID 103771643
2-(2-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
CID 103686234
3-(2-chlorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 103686344
2-ethoxy-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
CID 103771707
3-(4-aminophenoxy)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 106434358
2-(2,6-dichlorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
CID 103686301
3-(ethylamino)-N-(2-hydroxy-2-thiophen-3-ylethyl)butanamide
CID 106435427
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(4-methylphenyl)sulfanylacetamide
CID 103686179
N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(2-methylphenoxy)propanamide
CID 103771719
propan-2-yl N-(2-hydroxy-2-thiophen-3-ylethyl)carbamate
CID 106434937

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide?
The IUPAC name of 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide (CID 106434930) is 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide?
The canonical SMILES for 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide is O=C(CCBr)NCC(O)c1ccsc1.
What is the InChIKey of 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide?
The InChIKey is DOTHOJSFDXWWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c10-3-1-9(13)11-5-8(12)7-2-4-14-6-7/h2,4,6,8,12H,1,3,5H2,(H,11,13).
What are the key properties of 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide?
3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide has a molecular weight of 278.17 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide is sourced from PubChem (CID 106434930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).