3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

C20H23NO5S2 — CID 3398288

IUPAC3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCCOc1ccccc1C=C(C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C20H23NO5S2/c1-2-26-17-9-5-4-8-15(17)14-16(20(22)23)18-10-11-19(27-18)28(24,25)21-12-6-3-7-13-21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,23)
InChIKeyGXTJVYNBELUWIV-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.95
Rot. Bonds7

About 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (PubChem CID 3398288) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
PubChem CID3398288
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCCOc1ccccc1C=C(C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C20H23NO5S2/c1-2-26-17-9-5-4-8-15(17)14-16(20(22)23)18-10-11-19(27-18)28(24,25)21-12-6-3-7-13-21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,23)
InChIKeyGXTJVYNBELUWIV-UHFFFAOYSA-N
XLogP3.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447182
(E)-3-(2-methoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 6529764
(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 8862304
(E)-3-(2-chlorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2421365
(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2381273
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 3651804
(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447164
(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid
CID 2381988
3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate
CID 54702650
(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2487944
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
3-(3-nitrophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3287629

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (CID 3398288) is 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is CCOc1ccccc1C=C(C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is GXTJVYNBELUWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-2-26-17-9-5-4-8-15(17)14-16(20(22)23)18-10-11-19(27-18)28(24,25)21-12-6-3-7-13-21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,23).
What are the key properties of 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 421.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 3398288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).