2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone

C17H17NO3S — CID 4903331

IUPAC2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)c1cccs1)NCC2
InChIInChI=1S/C17H17NO3S/c1-20-15-8-11-5-6-18-13(12(11)9-16(15)21-2)10-14(19)17-4-3-7-22-17/h3-4,7-10,18H,5-6H2,1-2H3
InChIKeyOMJIZEUNYRYJSB-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.13
Rot. Bonds4

About 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone

2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone (PubChem CID 4903331) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
PubChem CID4903331
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)c1cccs1)NCC2
InChIInChI=1S/C17H17NO3S/c1-20-15-8-11-5-6-18-13(12(11)9-16(15)21-2)10-14(19)17-4-3-7-22-17/h3-4,7-10,18H,5-6H2,1-2H3
InChIKeyOMJIZEUNYRYJSB-UHFFFAOYSA-N
XLogP3.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 6236084
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-4-(1H-indol-3-yl)butan-2-one
CID 71963940
(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone
CID 6532700
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide
CID 51412217
6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
CID 4906440
(3Z,4aS,8aS)-3-(2-oxo-2-thiophen-2-ylethylidene)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 92754366
6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
CID 4911292
thiophen-2-yl-(2,4,6-trimethoxyphenyl)methanone
CID 93191545
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone (CID 4903331) is 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone is COc1cc2c(cc1OC)C(=CC(=O)c1cccs1)NCC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone?
The InChIKey is OMJIZEUNYRYJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-20-15-8-11-5-6-18-13(12(11)9-16(15)21-2)10-14(19)17-4-3-7-22-17/h3-4,7-10,18H,5-6H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone?
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone has a molecular weight of 315.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 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)-1-thiophen-2-ylethanone is sourced from PubChem (CID 4903331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).