(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

C12H11N3O4S — CID 106407636

IUPAC(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCCc1ncno1
InChIInChI=1S/C12H11N3O4S/c16-10(17)2-1-8-4-6-20-11(8)12(18)13-5-3-9-14-7-15-19-9/h1-2,4,6-7H,3,5H2,(H,13,18)(H,16,17)/b2-1+
InChIKeyHRGUKVJCGGKHOT-OWOJBTEDSA-N
MW293.30 g/mol
LogP1.20
Rot. Bonds6

About (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 106407636) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID106407636
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCCc1ncno1
InChIInChI=1S/C12H11N3O4S/c16-10(17)2-1-8-4-6-20-11(8)12(18)13-5-3-9-14-7-15-19-9/h1-2,4,6-7H,3,5H2,(H,13,18)(H,16,17)/b2-1+
InChIKeyHRGUKVJCGGKHOT-OWOJBTEDSA-N
XLogP1.20
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-(4-hydroxybut-1-ynyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]thiophene-2-carboxamide
CID 106406691
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106407643
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115521958
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007542
3-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018568
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 106407636) is (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccsc1C(=O)NCCc1ncno1.
What is the InChIKey of (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is HRGUKVJCGGKHOT-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H11N3O4S/c16-10(17)2-1-8-4-6-20-11(8)12(18)13-5-3-9-14-7-15-19-9/h1-2,4,6-7H,3,5H2,(H,13,18)(H,16,17)/b2-1+.
What are the key properties of (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 106407636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).