2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H18ClN3OS — CID 57328937

IUPAC2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nccnc1-c1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C21H18ClN3OS/c22-18-8-4-3-7-17(18)20-21(24-11-10-23-20)27-14-19(26)25-12-9-15-5-1-2-6-16(15)13-25/h1-8,10-11H,9,12-14H2
InChIKeyNCVUVFXHZUCEEC-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.47
Rot. Bonds4

About 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 57328937) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID57328937
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nccnc1-c1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C21H18ClN3OS/c22-18-8-4-3-7-17(18)20-21(24-11-10-23-20)27-14-19(26)25-12-9-15-5-1-2-6-16(15)13-25/h1-8,10-11H,9,12-14H2
InChIKeyNCVUVFXHZUCEEC-UHFFFAOYSA-N
XLogP4.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 57328937) is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1nccnc1-c1ccccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is NCVUVFXHZUCEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c22-18-8-4-3-7-17(18)20-21(24-11-10-23-20)27-14-19(26)25-12-9-15-5-1-2-6-16(15)13-25/h1-8,10-11H,9,12-14H2.
What are the key properties of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 395.92 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 57328937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).