(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C14H16N2O3S — CID 80583215

IUPAC(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCn1ccn(Cc2sccc2/C=C/C(=O)O)c1=O
InChIInChI=1S/C14H16N2O3S/c1-2-6-15-7-8-16(14(15)19)10-12-11(5-9-20-12)3-4-13(17)18/h3-5,7-9H,2,6,10H2,1H3,(H,17,18)/b4-3+
InChIKeyRWEUDZODOZNSJO-ONEGZZNKSA-N
MW292.36 g/mol
LogP2.27
Rot. Bonds6

About (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 80583215) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID80583215
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCn1ccn(Cc2sccc2/C=C/C(=O)O)c1=O
InChIInChI=1S/C14H16N2O3S/c1-2-6-15-7-8-16(14(15)19)10-12-11(5-9-20-12)3-4-13(17)18/h3-5,7-9H,2,6,10H2,1H3,(H,17,18)/b4-3+
InChIKeyRWEUDZODOZNSJO-ONEGZZNKSA-N
XLogP2.27
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918043
3-[2-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918131
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-[2-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917951
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
(E)-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid
CID 80579550
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 80583194
(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114274286
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918280
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 80583215) is (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CCCn1ccn(Cc2sccc2/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is RWEUDZODOZNSJO-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-6-15-7-8-16(14(15)19)10-12-11(5-9-20-12)3-4-13(17)18/h3-5,7-9H,2,6,10H2,1H3,(H,17,18)/b4-3+.
What are the key properties of (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 80583215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).