(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

C20H21NO5S2 — CID 9447182

IUPAC(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESC=CCOc1ccccc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C20H21NO5S2/c1-2-13-26-17-8-4-3-7-15(17)14-16(20(22)23)18-9-10-19(27-18)28(24,25)21-11-5-6-12-21/h2-4,7-10,14H,1,5-6,11-13H2,(H,22,23)/b16-14-
InChIKeyDFHQTWOQXFBAJI-PEZBUJJGSA-N
MW419.52 g/mol
LogP3.72
Rot. Bonds8

About (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (PubChem CID 9447182) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
PubChem CID9447182
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESC=CCOc1ccccc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C20H21NO5S2/c1-2-13-26-17-8-4-3-7-15(17)14-16(20(22)23)18-9-10-19(27-18)28(24,25)21-11-5-6-12-21/h2-4,7-10,14H,1,5-6,11-13H2,(H,22,23)/b16-14-
InChIKeyDFHQTWOQXFBAJI-PEZBUJJGSA-N
XLogP3.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3398288
(E)-3-(2-methoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 6529764
(E)-3-(2-chlorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2421365
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 3651804
(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 8862304
(Z)-2-phenyl-3-(2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43352799
(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2381273
(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
(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2487944
3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate
CID 54702650
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (CID 9447182) is (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is C=CCOc1ccccc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)s1.
What is the InChIKey of (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is DFHQTWOQXFBAJI-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-2-13-26-17-8-4-3-7-15(17)14-16(20(22)23)18-9-10-19(27-18)28(24,25)21-11-5-6-12-21/h2-4,7-10,14H,1,5-6,11-13H2,(H,22,23)/b16-14-.
What are the key properties of (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 419.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 9447182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).