[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H16N2OS — CID 61075652

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C17H16N2OS/c18-10-3-6-15-7-8-16(21-15)17(20)19-11-9-13-4-1-2-5-14(13)12-19/h1-2,4-5,7-8H,9-12,18H2
InChIKeyYPVLPZUQODDMLJ-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.26
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 61075652) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID61075652
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C17H16N2OS/c18-10-3-6-15-7-8-16(21-15)17(20)19-11-9-13-4-1-2-5-14(13)12-19/h1-2,4-5,7-8H,9-12,18H2
InChIKeyYPVLPZUQODDMLJ-UHFFFAOYSA-N
XLogP2.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylmorpholin-4-yl)methanone
CID 61074607
methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
CID 35184726
[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 19261302
5-(3-aminoprop-1-ynyl)-N-(2-thiomorpholin-4-ylethyl)thiophene-2-carboxamide
CID 106326823
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 79933620
[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 80599164
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 107524277
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 61075652) is [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is NCC#Cc1ccc(C(=O)N2CCc3ccccc3C2)s1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is YPVLPZUQODDMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-10-3-6-15-7-8-16(21-15)17(20)19-11-9-13-4-1-2-5-14(13)12-19/h1-2,4-5,7-8H,9-12,18H2.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 296.40 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 61075652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).