(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone

C23H20N2OS — CID 122631396

IUPAC(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone
SMILESCc1nc(C#Cc2cccc(C(=O)N3CCc4ccccc4C3C)c2)cs1
InChIInChI=1S/C23H20N2OS/c1-16-22-9-4-3-7-19(22)12-13-25(16)23(26)20-8-5-6-18(14-20)10-11-21-15-27-17(2)24-21/h3-9,14-16H,12-13H2,1-2H3
InChIKeyPUGJBPDDXSNEKC-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.61
Rot. Bonds1

About (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone

(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone (PubChem CID 122631396) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone
PubChem CID122631396
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone
SMILESCc1nc(C#Cc2cccc(C(=O)N3CCc4ccccc4C3C)c2)cs1
InChIInChI=1S/C23H20N2OS/c1-16-22-9-4-3-7-19(22)12-13-25(16)23(26)20-8-5-6-18(14-20)10-11-21-15-27-17(2)24-21/h3-9,14-16H,12-13H2,1-2H3
InChIKeyPUGJBPDDXSNEKC-UHFFFAOYSA-N
XLogP4.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
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 (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone?
The IUPAC name of (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone (CID 122631396) is (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone.
What is the SMILES notation for (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone?
The canonical SMILES for (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone is Cc1nc(C#Cc2cccc(C(=O)N3CCc4ccccc4C3C)c2)cs1.
What is the InChIKey of (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone?
The InChIKey is PUGJBPDDXSNEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-16-22-9-4-3-7-19(22)12-13-25(16)23(26)20-8-5-6-18(14-20)10-11-21-15-27-17(2)24-21/h3-9,14-16H,12-13H2,1-2H3.
What are the key properties of (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone?
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone has a molecular weight of 372.49 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone is sourced from PubChem (CID 122631396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).