(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C14H19NO2S — CID 112627196

IUPAC(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(C(C)O)C2)s1
InChIInChI=1S/C14H19NO2S/c1-10-3-4-13(18-10)5-6-14(17)15-8-7-12(9-15)11(2)16/h3-6,11-12,16H,7-9H2,1-2H3/b6-5+
InChIKeyYVHBKJHCNPJGJH-AATRIKPKSA-N
MW265.38 g/mol
LogP2.30
Rot. Bonds3

About (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 112627196) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID112627196
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(C(C)O)C2)s1
InChIInChI=1S/C14H19NO2S/c1-10-3-4-13(18-10)5-6-14(17)15-8-7-12(9-15)11(2)16/h3-6,11-12,16H,7-9H2,1-2H3/b6-5+
InChIKeyYVHBKJHCNPJGJH-AATRIKPKSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one 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

(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 115775121
methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968114
3-(1-hydroxyethyl)-N-(5-methylthiophen-2-yl)pyrrolidine-1-carboxamide
CID 110019200
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
3-(5-methylthiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 76872983
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110023820
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 111434142
3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55433025

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 112627196) is (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCC(C(C)O)C2)s1.
What is the InChIKey of (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is YVHBKJHCNPJGJH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-3-4-13(18-10)5-6-14(17)15-8-7-12(9-15)11(2)16/h3-6,11-12,16H,7-9H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 265.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 112627196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).