2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone

C19H21NO2S — CID 69209588

IUPAC2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
SMILESCOc1scc(C)c1C(=O)C=C1NC(C)(C)Cc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-12-11-23-18(22-4)17(12)16(21)9-15-14-8-6-5-7-13(14)10-19(2,3)20-15/h5-9,11,20H,10H2,1-4H3
InChIKeyAYQPKPCUOBKDQZ-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.21
Rot. Bonds3

About 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone

2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone (PubChem CID 69209588) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
PubChem CID69209588
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
SMILESCOc1scc(C)c1C(=O)C=C1NC(C)(C)Cc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-12-11-23-18(22-4)17(12)16(21)9-15-14-8-6-5-7-13(14)10-19(2,3)20-15/h5-9,11,20H,10H2,1-4H3
InChIKeyAYQPKPCUOBKDQZ-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-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-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone (CID 69209588) is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone is COc1scc(C)c1C(=O)C=C1NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone?
The InChIKey is AYQPKPCUOBKDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-12-11-23-18(22-4)17(12)16(21)9-15-14-8-6-5-7-13(14)10-19(2,3)20-15/h5-9,11,20H,10H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone?
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone has a molecular weight of 327.45 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone is sourced from PubChem (CID 69209588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).