(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone

C19H17N3OS — CID 166339371

IUPAC(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone
SMILESCSc1cccc2c1CN(C(=O)c1nncc3ccccc13)CC2
InChIInChI=1S/C19H17N3OS/c1-24-17-8-4-6-13-9-10-22(12-16(13)17)19(23)18-15-7-3-2-5-14(15)11-20-21-18/h2-8,11H,9-10,12H2,1H3
InChIKeyWHXTVAUMURJAIM-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.55
Rot. Bonds2

About (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone

(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone (PubChem CID 166339371) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone.

Molecular Properties

Compound Name(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone
PubChem CID166339371
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone
SMILESCSc1cccc2c1CN(C(=O)c1nncc3ccccc13)CC2
InChIInChI=1S/C19H17N3OS/c1-24-17-8-4-6-13-9-10-22(12-16(13)17)19(23)18-15-7-3-2-5-14(15)11-20-21-18/h2-8,11H,9-10,12H2,1H3
InChIKeyWHXTVAUMURJAIM-UHFFFAOYSA-N
XLogP3.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid
CID 166292303
(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-thieno[2,3-c]pyridin-4-ylmethanone
CID 166343267
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
1-ethyl-3-(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cinnolin-4-one
CID 136536217
(5-aminothiadiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 117214807
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid
CID 167857391
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100
3,4-dihydro-1H-isoquinolin-2-yl-[6-(propan-2-ylamino)-2-pyridinyl]methanone
CID 84570258
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-ylmethanone
CID 114523309
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(isoquinolin-1-yl)methanone
CID 47084025

Frequently Asked Questions

What is the IUPAC name of (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone?
The IUPAC name of (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone (CID 166339371) is (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone.
What is the SMILES notation for (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone?
The canonical SMILES for (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone is CSc1cccc2c1CN(C(=O)c1nncc3ccccc13)CC2.
What is the InChIKey of (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone?
The InChIKey is WHXTVAUMURJAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-24-17-8-4-6-13-9-10-22(12-16(13)17)19(23)18-15-7-3-2-5-14(15)11-20-21-18/h2-8,11H,9-10,12H2,1H3.
What are the key properties of (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone?
(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone has a molecular weight of 335.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone is sourced from PubChem (CID 166339371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).