(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone

C18H17ClN2O3S — CID 99982415

IUPAC(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2S(=O)(=O)N1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C18H17ClN2O3S/c19-15-6-3-5-13-11-21(9-8-14(13)15)18(22)16-10-12-4-1-2-7-17(12)25(23,24)20-16/h1-7,16,20H,8-11H2/t16-/m0/s1
InChIKeyNYQNFXDCIIZOEP-INIZCTEOSA-N
MW376.87 g/mol
LogP2.13
Rot. Bonds1

About (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone (PubChem CID 99982415) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone
PubChem CID99982415
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2S(=O)(=O)N1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C18H17ClN2O3S/c19-15-6-3-5-13-11-21(9-8-14(13)15)18(22)16-10-12-4-1-2-7-17(12)25(23,24)20-16/h1-7,16,20H,8-11H2/t16-/m0/s1
InChIKeyNYQNFXDCIIZOEP-INIZCTEOSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone?
The IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone (CID 99982415) is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone.
What is the SMILES notation for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone?
The canonical SMILES for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone is O=C([C@@H]1Cc2ccccc2S(=O)(=O)N1)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone?
The InChIKey is NYQNFXDCIIZOEP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-15-6-3-5-13-11-21(9-8-14(13)15)18(22)16-10-12-4-1-2-7-17(12)25(23,24)20-16/h1-7,16,20H,8-11H2/t16-/m0/s1.
What are the key properties of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone?
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone has a molecular weight of 376.87 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]methanone is sourced from PubChem (CID 99982415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).