2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H22N4OS2 — CID 2586039

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H22N4OS2/c29-22(27-13-12-19-9-4-5-10-20(19)16-27)17-31-24-26-25-23(21-11-6-14-30-21)28(24)15-18-7-2-1-3-8-18/h1-11,14H,12-13,15-17H2
InChIKeyPHWHDKFJPXZJCY-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.73
Rot. Bonds6

About 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2586039) has the molecular formula C24H22N4OS2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2586039
Molecular FormulaC24H22N4OS2
Molecular Weight446.60 g/mol
Exact Mass446.12
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H22N4OS2/c29-22(27-13-12-19-9-4-5-10-20(19)16-27)17-31-24-26-25-23(21-11-6-14-30-21)28(24)15-18-7-2-1-3-8-18/h1-11,14H,12-13,15-17H2
InChIKeyPHWHDKFJPXZJCY-UHFFFAOYSA-N
XLogP4.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2586039) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PHWHDKFJPXZJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS2/c29-22(27-13-12-19-9-4-5-10-20(19)16-27)17-31-24-26-25-23(21-11-6-14-30-21)28(24)15-18-7-2-1-3-8-18/h1-11,14H,12-13,15-17H2.
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 446.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2586039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).