2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide

C16H22N2O3S — CID 51412217

IUPAC2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide
SMILESCOCCNC(=S)C=C1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H22N2O3S/c1-19-7-6-18-16(22)10-13-12-9-15(21-3)14(20-2)8-11(12)4-5-17-13/h8-10,17H,4-7H2,1-3H3,(H,18,22)
InChIKeySYURLHQFVWBBJV-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.75
Rot. Bonds6

About 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide

2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide (PubChem CID 51412217) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide
PubChem CID51412217
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide
SMILESCOCCNC(=S)C=C1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H22N2O3S/c1-19-7-6-18-16(22)10-13-12-9-15(21-3)14(20-2)8-11(12)4-5-17-13/h8-10,17H,4-7H2,1-3H3,(H,18,22)
InChIKeySYURLHQFVWBBJV-UHFFFAOYSA-N
XLogP1.75
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 6236084
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 6532857
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
CID 4911292
6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
CID 4906440
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-6,7-dimethoxy-4H-isoquinoline
CID 44817431
7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 11401769
ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate
CID 68615399
N-[(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]acetamide
CID 70234693

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide (CID 51412217) is 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide is COCCNC(=S)C=C1NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide?
The InChIKey is SYURLHQFVWBBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-19-7-6-18-16(22)10-13-12-9-15(21-3)14(20-2)8-11(12)4-5-17-13/h8-10,17H,4-7H2,1-3H3,(H,18,22).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide?
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide has a molecular weight of 322.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide is sourced from PubChem (CID 51412217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).