(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one

C16H20BrNO2S — CID 81099528

IUPAC(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H20BrNO2S/c17-14-6-4-13(21-14)5-7-15(19)18-10-9-16(20)8-2-1-3-12(16)11-18/h4-7,12,20H,1-3,8-11H2/b7-5+
InChIKeyBBVGZOFHYZDHHV-FNORWQNLSA-N
MW370.31 g/mol
LogP3.68
Rot. Bonds2

About (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one

(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one (PubChem CID 81099528) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
PubChem CID81099528
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC Name(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H20BrNO2S/c17-14-6-4-13(21-14)5-7-15(19)18-10-9-16(20)8-2-1-3-12(16)11-18/h4-7,12,20H,1-3,8-11H2/b7-5+
InChIKeyBBVGZOFHYZDHHV-FNORWQNLSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.68
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 (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one (CID 81099528) is (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)s1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one?
The InChIKey is BBVGZOFHYZDHHV-FNORWQNLSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c17-14-6-4-13(21-14)5-7-15(19)18-10-9-16(20)8-2-1-3-12(16)11-18/h4-7,12,20H,1-3,8-11H2/b7-5+.
What are the key properties of (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one?
(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one has a molecular weight of 370.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 81099528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).