(E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one

C19H19NO2S — CID 126853450

IUPAC(E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCC(c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C19H19NO2S/c21-19(4-1-14-7-10-23-13-14)20-8-5-17(12-20)15-2-3-18-16(11-15)6-9-22-18/h1-4,7,10-11,13,17H,5-6,8-9,12H2/b4-1+
InChIKeyIJXHJLCCKUBAJF-DAFODLJHSA-N
MW325.43 g/mol
LogP3.71
Rot. Bonds3

About (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one

(E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 126853450) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID126853450
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name(E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCC(c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C19H19NO2S/c21-19(4-1-14-7-10-23-13-14)20-8-5-17(12-20)15-2-3-18-16(11-15)6-9-22-18/h1-4,7,10-11,13,17H,5-6,8-9,12H2/b4-1+
InChIKeyIJXHJLCCKUBAJF-DAFODLJHSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
CID 90522377
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 117055160
3-thiophen-3-yl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71960797
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
3-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carbaldehyde
CID 90752035
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 117055158
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
CID 24669752
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
CID 126809497
(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 72696381
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)prop-2-en-1-one
CID 77104298
5-cyclohexyl-2,3-dihydro-1-benzofuran
CID 150562442
(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 59261953

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 126853450) is (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)N1CCC(c2ccc3c(c2)CCO3)C1.
What is the InChIKey of (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is IJXHJLCCKUBAJF-DAFODLJHSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-19(4-1-14-7-10-23-13-14)20-8-5-17(12-20)15-2-3-18-16(11-15)6-9-22-18/h1-4,7,10-11,13,17H,5-6,8-9,12H2/b4-1+.
What are the key properties of (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 325.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 126853450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).