2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid

C13H17NO3S2 — CID 43238313

IUPAC2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid
SMILESC=CCN(Cc1cccs1)C(=O)CSC(C)C(=O)O
InChIInChI=1S/C13H17NO3S2/c1-3-6-14(8-11-5-4-7-18-11)12(15)9-19-10(2)13(16)17/h3-5,7,10H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyXPSYLVSEYYXOII-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.47
Rot. Bonds8

About 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid

2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 43238313) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid
PubChem CID43238313
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid
SMILESC=CCN(Cc1cccs1)C(=O)CSC(C)C(=O)O
InChIInChI=1S/C13H17NO3S2/c1-3-6-14(8-11-5-4-7-18-11)12(15)9-19-10(2)13(16)17/h3-5,7,10H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyXPSYLVSEYYXOII-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid 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

2-(1-hydroxypropan-2-ylsulfanyl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 113244573
2-(2-aminophenyl)sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 43248896
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 18193542
2-[(5-amino-2-pyridinyl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 43300968
2-(4-methylphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 67511579
2-(4-methoxyphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 78801568
2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid
CID 79791958
1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907626
2-(3-hydroxy-3-methylpiperidin-1-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 115873504
2-[(3R)-3-methylpiperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 104975631
2-[(3S)-3-methylpiperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 104977075
2-(2-methylpiperazin-1-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 62674229

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid (CID 43238313) is 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid is C=CCN(Cc1cccs1)C(=O)CSC(C)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is XPSYLVSEYYXOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-3-6-14(8-11-5-4-7-18-11)12(15)9-19-10(2)13(16)17/h3-5,7,10H,1,6,8-9H2,2H3,(H,16,17).
What are the key properties of 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid?
2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 299.42 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).