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

C17H17N5OS2 — CID 2496965

IUPAC2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccs1
InChIInChI=1S/C17H17N5OS2/c18-22-16(14-6-3-9-24-14)19-20-17(22)25-11-15(23)21-8-7-12-4-1-2-5-13(12)10-21/h1-6,9H,7-8,10-11,18H2
InChIKeyQLDXVWXOTLHNEC-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.40
Rot. Bonds4

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

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2496965) has the molecular formula C17H17N5OS2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[(4-amino-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-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2496965
Molecular FormulaC17H17N5OS2
Molecular Weight371.49 g/mol
Exact Mass371.09
IUPAC Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccs1
InChIInChI=1S/C17H17N5OS2/c18-22-16(14-6-3-9-24-14)19-20-17(22)25-11-15(23)21-8-7-12-4-1-2-5-13(12)10-21/h1-6,9H,7-8,10-11,18H2
InChIKeyQLDXVWXOTLHNEC-UHFFFAOYSA-N
XLogP2.40
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-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-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2496965) is 2-[(4-amino-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-amino-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-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Nn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is QLDXVWXOTLHNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS2/c18-22-16(14-6-3-9-24-14)19-20-17(22)25-11-15(23)21-8-7-12-4-1-2-5-13(12)10-21/h1-6,9H,7-8,10-11,18H2.
What are the key properties of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(4-amino-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 371.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-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 2496965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).