2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one

C20H20N2O2S — CID 20968569

IUPAC2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one
SMILESCC(C(=O)N1CCc2ccccc2C1)C1Sc2ccccc2NC1=O
InChIInChI=1S/C20H20N2O2S/c1-13(18-19(23)21-16-8-4-5-9-17(16)25-18)20(24)22-11-10-14-6-2-3-7-15(14)12-22/h2-9,13,18H,10-12H2,1H3,(H,21,23)
InChIKeyZVVOMROOYKBKFV-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.32
Rot. Bonds2

About 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one

2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 20968569) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one
PubChem CID20968569
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one
SMILESCC(C(=O)N1CCc2ccccc2C1)C1Sc2ccccc2NC1=O
InChIInChI=1S/C20H20N2O2S/c1-13(18-19(23)21-16-8-4-5-9-17(16)25-18)20(24)22-11-10-14-6-2-3-7-15(14)12-22/h2-9,13,18H,10-12H2,1H3,(H,21,23)
InChIKeyZVVOMROOYKBKFV-UHFFFAOYSA-N
XLogP3.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one (CID 20968569) is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one is CC(C(=O)N1CCc2ccccc2C1)C1Sc2ccccc2NC1=O.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one?
The InChIKey is ZVVOMROOYKBKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13(18-19(23)21-16-8-4-5-9-17(16)25-18)20(24)22-11-10-14-6-2-3-7-15(14)12-22/h2-9,13,18H,10-12H2,1H3,(H,21,23).
What are the key properties of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one?
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 352.46 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 20968569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).