3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid

C14H20N2O3S — CID 76918763

IUPAC3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCN(CCO)CC2)c1
InChIInChI=1S/C14H20N2O3S/c17-8-7-15-3-5-16(6-4-15)10-13-9-12(11-20-13)1-2-14(18)19/h1-2,9,11,17H,3-8,10H2,(H,18,19)
InChIKeyAHCXQLRDNLLGPS-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.96
Rot. Bonds6

About 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918763) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918763
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCN(CCO)CC2)c1
InChIInChI=1S/C14H20N2O3S/c17-8-7-15-3-5-16(6-4-15)10-13-9-12(11-20-13)1-2-14(18)19/h1-2,9,11,17H,3-8,10H2,(H,18,19)
InChIKeyAHCXQLRDNLLGPS-UHFFFAOYSA-N
XLogP0.96
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid 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 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918763) is 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN2CCN(CCO)CC2)c1.
What is the InChIKey of 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is AHCXQLRDNLLGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c17-8-7-15-3-5-16(6-4-15)10-13-9-12(11-20-13)1-2-14(18)19/h1-2,9,11,17H,3-8,10H2,(H,18,19).
What are the key properties of 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 296.39 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).