4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one

C11H17NO2S — CID 3072335

IUPAC4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCc1ccsc1C(=O)CCCNCCO
InChIInChI=1S/C11H17NO2S/c1-9-4-8-15-11(9)10(14)3-2-5-12-6-7-13/h4,8,12-13H,2-3,5-7H2,1H3
InChIKeyGHUZHAGSVTWCCO-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.60
Rot. Bonds7

About 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one

4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one (PubChem CID 3072335) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one
PubChem CID3072335
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCc1ccsc1C(=O)CCCNCCO
InChIInChI=1S/C11H17NO2S/c1-9-4-8-15-11(9)10(14)3-2-5-12-6-7-13/h4,8,12-13H,2-3,5-7H2,1H3
InChIKeyGHUZHAGSVTWCCO-UHFFFAOYSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one (CID 3072335) is 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one is Cc1ccsc1C(=O)CCCNCCO.
What is the InChIKey of 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one?
The InChIKey is GHUZHAGSVTWCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-9-4-8-15-11(9)10(14)3-2-5-12-6-7-13/h4,8,12-13H,2-3,5-7H2,1H3.
What are the key properties of 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one?
4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one has a molecular weight of 227.33 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylamino)-1-(3-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 3072335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).