1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C15H14BrN3O2S — CID 171136713

IUPAC1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C15H14BrN3O2S/c16-11-8-17-15(18-9-11)21-12-5-6-19(10-12)14(20)4-3-13-2-1-7-22-13/h1-4,7-9,12H,5-6,10H2
InChIKeyUEFSZJYBOGKWOG-UHFFFAOYSA-N
MW380.27 g/mol
LogP2.99
Rot. Bonds4

About 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 171136713) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID171136713
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C15H14BrN3O2S/c16-11-8-17-15(18-9-11)21-12-5-6-19(10-12)14(20)4-3-13-2-1-7-22-13/h1-4,7-9,12H,5-6,10H2
InChIKeyUEFSZJYBOGKWOG-UHFFFAOYSA-N
XLogP2.99
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
(E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 124892434
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122243608
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 72717820
[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 126852304
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122247850

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 171136713) is 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(C=Cc1cccs1)N1CCC(Oc2ncc(Br)cn2)C1.
What is the InChIKey of 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UEFSZJYBOGKWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c16-11-8-17-15(18-9-11)21-12-5-6-19(10-12)14(20)4-3-13-2-1-7-22-13/h1-4,7-9,12H,5-6,10H2.
What are the key properties of 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 380.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 171136713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).