(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

C20H23NO4S2 — CID 2381273

IUPAC(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccc(C)c(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C20H23NO4S2/c1-14-6-7-15(2)16(12-14)13-17(20(22)23)18-8-9-19(26-18)27(24,25)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23)/b17-13-
InChIKeyMVAPOZMVGYHALF-LGMDPLHJSA-N
MW405.54 g/mol
LogP4.16
Rot. Bonds5

About (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (PubChem CID 2381273) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
PubChem CID2381273
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccc(C)c(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C20H23NO4S2/c1-14-6-7-15(2)16(12-14)13-17(20(22)23)18-8-9-19(26-18)27(24,25)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23)/b17-13-
InChIKeyMVAPOZMVGYHALF-LGMDPLHJSA-N
XLogP4.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 8862304
(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447164
(E)-3-(2-chlorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2421365
(E)-3-(2-methoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 6529764
(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid
CID 2381988
3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3398288
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-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447182
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
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 3651804

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (CID 2381273) is (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is Cc1ccc(C)c(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)c1.
What is the InChIKey of (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is MVAPOZMVGYHALF-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-14-6-7-15(2)16(12-14)13-17(20(22)23)18-8-9-19(26-18)27(24,25)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23)/b17-13-.
What are the key properties of (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 405.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 2381273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).