N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide

C21H24N2O4S — CID 154864380

IUPACN-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1
InChIInChI=1S/C21H24N2O4S/c1-4-19(24)22-9-7-20(25)23-10-8-14-12-16(26-2)17(27-3)13-15(14)21(23)18-6-5-11-28-18/h4-6,11-13,21H,1,7-10H2,2-3H3,(H,22,24)
InChIKeyWDYMWWSJBJINLM-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.93
Rot. Bonds7

About N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide

N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide (PubChem CID 154864380) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide
PubChem CID154864380
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1
InChIInChI=1S/C21H24N2O4S/c1-4-19(24)22-9-7-20(25)23-10-8-14-12-16(26-2)17(27-3)13-15(14)21(23)18-6-5-11-28-18/h4-6,11-13,21H,1,7-10H2,2-3H3,(H,22,24)
InChIKeyWDYMWWSJBJINLM-UHFFFAOYSA-N
XLogP2.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421792
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 43007286
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 51252857
1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one
CID 78863058
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 25405065
(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 2346046
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone
CID 42905440
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide
CID 51171675
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124564392
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide?
The IUPAC name of N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide (CID 154864380) is N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide?
The canonical SMILES for N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide is C=CC(=O)NCCC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1.
What is the InChIKey of N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide?
The InChIKey is WDYMWWSJBJINLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-19(24)22-9-7-20(25)23-10-8-14-12-16(26-2)17(27-3)13-15(14)21(23)18-6-5-11-28-18/h4-6,11-13,21H,1,7-10H2,2-3H3,(H,22,24).
What are the key properties of N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide?
N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide has a molecular weight of 400.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 154864380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).