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

C19H21NO4S2 — CID 8862304

IUPAC(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccccc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C19H21NO4S2/c1-14-7-3-4-8-15(14)13-16(19(21)22)17-9-10-18(25-17)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22)/b16-13-
InChIKeyUEVDLINQDCZANY-SSZFMOIBSA-N
MW391.51 g/mol
LogP3.86
Rot. Bonds5

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

(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (PubChem CID 8862304) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
PubChem CID8862304
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccccc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C19H21NO4S2/c1-14-7-3-4-8-15(14)13-16(19(21)22)17-9-10-18(25-17)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22)/b16-13-
InChIKeyUEVDLINQDCZANY-SSZFMOIBSA-N
XLogP3.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.86
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-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
(E)-3-(2-methoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 6529764
3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3398288
(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
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-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (CID 8862304) is (E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is Cc1ccccc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of (E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is UEVDLINQDCZANY-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H21NO4S2/c1-14-7-3-4-8-15(14)13-16(19(21)22)17-9-10-18(25-17)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22)/b16-13-.
What are the key properties of (E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 391.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 8862304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).