2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid

C12H15NO4S — CID 101213474

IUPAC2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid
SMILESC=C(NC(=O)CCOCCc1ccsc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-9(12(15)16)13-11(14)3-6-17-5-2-10-4-7-18-8-10/h4,7-8H,1-3,5-6H2,(H,13,14)(H,15,16)
InChIKeyYQMONEWCDZITIH-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.41
Rot. Bonds8

About 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid

2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid (PubChem CID 101213474) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid
PubChem CID101213474
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid
SMILESC=C(NC(=O)CCOCCc1ccsc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-9(12(15)16)13-11(14)3-6-17-5-2-10-4-7-18-8-10/h4,7-8H,1-3,5-6H2,(H,13,14)(H,15,16)
InChIKeyYQMONEWCDZITIH-UHFFFAOYSA-N
XLogP1.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-carboxy-2-(2-thiophen-3-ylethoxy)ethyl]azanium
CID 102299625
3-[2-(3,3-diphenylpropoxy)ethyl]thiophene
CID 101402124
2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate
CID 86077032
5-oxo-5-(2-thiophen-3-ylethylcarbamoylamino)pentanoic acid
CID 61477594
1-(2,2-difluoroethoxy)-5-thiophen-3-ylpentan-3-one
CID 103147032
3-(2-ethenoxyethyl)thiophene
CID 70162385
N-[(2R)-1-methoxypropan-2-yl]-3-thiophen-3-ylpropanamide
CID 51725722
6-thiophen-3-ylhexanoic acid
CID 24722734
3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid
CID 66751349
2-(3-thiophen-3-ylpropanoylamino)propanoic acid
CID 115731118
1-(2-aminoethoxy)-4-thiophen-3-ylbutan-2-one
CID 116590981
N-(2-methoxyethyl)-3-(2-thiophen-3-ylethylamino)propanamide
CID 113409977

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid?
The IUPAC name of 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid (CID 101213474) is 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid is C=C(NC(=O)CCOCCc1ccsc1)C(=O)O.
What is the InChIKey of 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid?
The InChIKey is YQMONEWCDZITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(12(15)16)13-11(14)3-6-17-5-2-10-4-7-18-8-10/h4,7-8H,1-3,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid?
2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid is sourced from PubChem (CID 101213474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).