[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C15H14BrNO2S — CID 19261302

IUPAC[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Br)c(CO)s1)N1CCc2ccccc2C1
InChIInChI=1S/C15H14BrNO2S/c16-12-7-13(20-14(12)9-18)15(19)17-6-5-10-3-1-2-4-11(10)8-17/h1-4,7,18H,5-6,8-9H2
InChIKeyJLRIUUDLCGGDHU-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.20
Rot. Bonds2

About [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 19261302) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID19261302
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Br)c(CO)s1)N1CCc2ccccc2C1
InChIInChI=1S/C15H14BrNO2S/c16-12-7-13(20-14(12)9-18)15(19)17-6-5-10-3-1-2-4-11(10)8-17/h1-4,7,18H,5-6,8-9H2
InChIKeyJLRIUUDLCGGDHU-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 19261302) is [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(Br)c(CO)s1)N1CCc2ccccc2C1.
What is the InChIKey of [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JLRIUUDLCGGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-12-7-13(20-14(12)9-18)15(19)17-6-5-10-3-1-2-4-11(10)8-17/h1-4,7,18H,5-6,8-9H2.
What are the key properties of [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 352.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 19261302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).