3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C12H17NO3S — CID 76918722

IUPAC3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN(CCO)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C12H17NO3S/c1-2-13(5-6-14)8-11-7-10(9-17-11)3-4-12(15)16/h3-4,7,9,14H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyFCDJSIRBIRMTSM-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.66
Rot. Bonds7

About 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918722) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918722
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN(CCO)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C12H17NO3S/c1-2-13(5-6-14)8-11-7-10(9-17-11)3-4-12(15)16/h3-4,7,9,14H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyFCDJSIRBIRMTSM-UHFFFAOYSA-N
XLogP1.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918853
3-[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918880
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918796
3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918771
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918879
3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76953578
3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919067

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918722) is 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CCN(CCO)Cc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is FCDJSIRBIRMTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-13(5-6-14)8-11-7-10(9-17-11)3-4-12(15)16/h3-4,7,9,14H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).