2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide

C22H24N2OS — CID 71792786

IUPAC2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide
SMILESO=C(CSCc1ccccc1)NCC#CCN1CCc2ccccc2C1
InChIInChI=1S/C22H24N2OS/c25-22(18-26-17-19-8-2-1-3-9-19)23-13-6-7-14-24-15-12-20-10-4-5-11-21(20)16-24/h1-5,8-11H,12-18H2,(H,23,25)
InChIKeyJHXQUPPSPKPQLH-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.10
Rot. Bonds6

About 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide

2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide (PubChem CID 71792786) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide
PubChem CID71792786
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide
SMILESO=C(CSCc1ccccc1)NCC#CCN1CCc2ccccc2C1
InChIInChI=1S/C22H24N2OS/c25-22(18-26-17-19-8-2-1-3-9-19)23-13-6-7-14-24-15-12-20-10-4-5-11-21(20)16-24/h1-5,8-11H,12-18H2,(H,23,25)
InChIKeyJHXQUPPSPKPQLH-UHFFFAOYSA-N
XLogP3.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide (CID 71792786) is 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide is O=C(CSCc1ccccc1)NCC#CCN1CCc2ccccc2C1.
What is the InChIKey of 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide?
The InChIKey is JHXQUPPSPKPQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c25-22(18-26-17-19-8-2-1-3-9-19)23-13-6-7-14-24-15-12-20-10-4-5-11-21(20)16-24/h1-5,8-11H,12-18H2,(H,23,25).
What are the key properties of 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide?
2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide has a molecular weight of 364.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]acetamide is sourced from PubChem (CID 71792786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).