3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one

C13H16BrNO2S — CID 77104013

IUPAC3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
SMILESCCCC1(O)CN(C(=O)C=Cc2ccc(Br)s2)C1
InChIInChI=1S/C13H16BrNO2S/c1-2-7-13(17)8-15(9-13)12(16)6-4-10-3-5-11(14)18-10/h3-6,17H,2,7-9H2,1H3
InChIKeyMQSSEJYCODTMPQ-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.90
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one

3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one (PubChem CID 77104013) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
PubChem CID77104013
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
SMILESCCCC1(O)CN(C(=O)C=Cc2ccc(Br)s2)C1
InChIInChI=1S/C13H16BrNO2S/c1-2-7-13(17)8-15(9-13)12(16)6-4-10-3-5-11(14)18-10/h3-6,17H,2,7-9H2,1H3
InChIKeyMQSSEJYCODTMPQ-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one (CID 77104013) is 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one is CCCC1(O)CN(C(=O)C=Cc2ccc(Br)s2)C1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
The InChIKey is MQSSEJYCODTMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-2-7-13(17)8-15(9-13)12(16)6-4-10-3-5-11(14)18-10/h3-6,17H,2,7-9H2,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one has a molecular weight of 330.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 77104013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).