2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid

C21H23NO5S2 — CID 3651804

IUPAC2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
SMILESC=CCOc1ccc(C=C(C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIInChI=1S/C21H23NO5S2/c1-2-14-27-17-8-6-16(7-9-17)15-18(21(23)24)19-10-11-20(28-19)29(25,26)22-12-4-3-5-13-22/h2,6-11,15H,1,3-5,12-14H2,(H,23,24)
InChIKeyAYOWUHXFJZVEOF-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.11
Rot. Bonds8

About 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid

2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid (PubChem CID 3651804) has the molecular formula C21H23NO5S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
PubChem CID3651804
Molecular FormulaC21H23NO5S2
Molecular Weight433.55 g/mol
Exact Mass433.10
IUPAC Name2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
SMILESC=CCOc1ccc(C=C(C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIInChI=1S/C21H23NO5S2/c1-2-14-27-17-8-6-16(7-9-17)15-18(21(23)24)19-10-11-20(28-19)29(25,26)22-12-4-3-5-13-22/h2,6-11,15H,1,3-5,12-14H2,(H,23,24)
InChIKeyAYOWUHXFJZVEOF-UHFFFAOYSA-N
XLogP4.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.11
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

(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447164
(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447182
(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
(E)-3-(2-chlorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2421365
3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3398288
(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 8862304
(E)-3-(2-methoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 6529764
3-(3-nitrophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3287629
(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2381273
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232

Frequently Asked Questions

What is the IUPAC name of 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid (CID 3651804) is 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid is C=CCOc1ccc(C=C(C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1.
What is the InChIKey of 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The InChIKey is AYOWUHXFJZVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S2/c1-2-14-27-17-8-6-16(7-9-17)15-18(21(23)24)19-10-11-20(28-19)29(25,26)22-12-4-3-5-13-22/h2,6-11,15H,1,3-5,12-14H2,(H,23,24).
What are the key properties of 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 3651804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).