2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide

C19H17N3O2S — CID 155965607

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide
SMILESN#Cc1ccc(CSCC(=O)NC2C(=O)NCc3ccccc32)cc1
InChIInChI=1S/C19H17N3O2S/c20-9-13-5-7-14(8-6-13)11-25-12-17(23)22-18-16-4-2-1-3-15(16)10-21-19(18)24/h1-8,18H,10-12H2,(H,21,24)(H,22,23)
InChIKeyIHHFGEQGIMSWJL-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.28
Rot. Bonds5

About 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide (PubChem CID 155965607) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide
PubChem CID155965607
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide
SMILESN#Cc1ccc(CSCC(=O)NC2C(=O)NCc3ccccc32)cc1
InChIInChI=1S/C19H17N3O2S/c20-9-13-5-7-14(8-6-13)11-25-12-17(23)22-18-16-4-2-1-3-15(16)10-21-19(18)24/h1-8,18H,10-12H2,(H,21,24)(H,22,23)
InChIKeyIHHFGEQGIMSWJL-UHFFFAOYSA-N
XLogP2.28
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide (CID 155965607) is 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide is N#Cc1ccc(CSCC(=O)NC2C(=O)NCc3ccccc32)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide?
The InChIKey is IHHFGEQGIMSWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c20-9-13-5-7-14(8-6-13)11-25-12-17(23)22-18-16-4-2-1-3-15(16)10-21-19(18)24/h1-8,18H,10-12H2,(H,21,24)(H,22,23).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide has a molecular weight of 351.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide is sourced from PubChem (CID 155965607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).