(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C12H15NO3S — CID 94231033

IUPAC(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCN(CC)C(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C12H15NO3S/c1-3-13(4-2)12(16)10-7-5-9(17-10)6-8-11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)/b8-6+
InChIKeyAZOLPECDFWLCRG-SOFGYWHQSA-N
MW253.32 g/mol
LogP2.33
Rot. Bonds5

About (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 94231033) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID94231033
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCN(CC)C(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C12H15NO3S/c1-3-13(4-2)12(16)10-7-5-9(17-10)6-8-11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)/b8-6+
InChIKeyAZOLPECDFWLCRG-SOFGYWHQSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 103103994
3-[5-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907312
3-[5-[methyl(4-methylpentan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76912113
(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 94231067
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971827
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950834
(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231052
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76927127
3-[5-[(4-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906690

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 94231033) is (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CCN(CC)C(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is AZOLPECDFWLCRG-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-13(4-2)12(16)10-7-5-9(17-10)6-8-11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)/b8-6+.
What are the key properties of (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 94231033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).