(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

C18H19NO4S2 — CID 9447164

IUPAC(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C18H19NO4S2/c1-13-4-6-14(7-5-13)12-15(18(20)21)16-8-9-17(24-16)25(22,23)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3,(H,20,21)/b15-12-
InChIKeyNGPIUCQBTQDHBY-QINSGFPZSA-N
MW377.49 g/mol
LogP3.47
Rot. Bonds5

About (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (PubChem CID 9447164) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
PubChem CID9447164
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C18H19NO4S2/c1-13-4-6-14(7-5-13)12-15(18(20)21)16-8-9-17(24-16)25(22,23)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3,(H,20,21)/b15-12-
InChIKeyNGPIUCQBTQDHBY-QINSGFPZSA-N
XLogP3.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-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

(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid
CID 2381988
(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-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 8862304
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
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
(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
3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3398288
(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447182

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (CID 9447164) is (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is Cc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is NGPIUCQBTQDHBY-QINSGFPZSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-13-4-6-14(7-5-13)12-15(18(20)21)16-8-9-17(24-16)25(22,23)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3,(H,20,21)/b15-12-.
What are the key properties of (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 377.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 9447164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).