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

C14H19NO2S — CID 115775121

IUPAC(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(CCO)C2)s1
InChIInChI=1S/C14H19NO2S/c1-11-2-3-13(18-11)4-5-14(17)15-8-6-12(10-15)7-9-16/h2-5,12,16H,6-10H2,1H3/b5-4+
InChIKeyREXGTJQDELCKSY-SNAWJCMRSA-N
MW265.38 g/mol
LogP2.30
Rot. Bonds4

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

(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 115775121) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID115775121
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(CCO)C2)s1
InChIInChI=1S/C14H19NO2S/c1-11-2-3-13(18-11)4-5-14(17)15-8-6-12(10-15)7-9-16/h2-5,12,16H,6-10H2,1H3/b5-4+
InChIKeyREXGTJQDELCKSY-SNAWJCMRSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 112627196
methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968114
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115746610
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
3-(5-methylthiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 76872983
(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 133170997
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775001
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 115746427
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 115775121) is (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCC(CCO)C2)s1.
What is the InChIKey of (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is REXGTJQDELCKSY-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11-2-3-13(18-11)4-5-14(17)15-8-6-12(10-15)7-9-16/h2-5,12,16H,6-10H2,1H3/b5-4+.
What are the key properties of (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[3-(2-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, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 115775121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).