6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline

C19H21NO4S — CID 4906440

IUPAC6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(=CS(=O)(=O)c1ccc(C)cc1)NCC2
InChIInChI=1S/C19H21NO4S/c1-13-4-6-15(7-5-13)25(21,22)12-17-16-11-19(24-3)18(23-2)10-14(16)8-9-20-17/h4-7,10-12,20H,8-9H2,1-3H3
InChIKeyPWPSYYWWYTVCGQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.93
Rot. Bonds4

About 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline

6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline (PubChem CID 4906440) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
PubChem CID4906440
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(=CS(=O)(=O)c1ccc(C)cc1)NCC2
InChIInChI=1S/C19H21NO4S/c1-13-4-6-15(7-5-13)25(21,22)12-17-16-11-19(24-3)18(23-2)10-14(16)8-9-20-17/h4-7,10-12,20H,8-9H2,1-3H3
InChIKeyPWPSYYWWYTVCGQ-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
CID 4911292
2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
CID 5377790
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
CID 4909470
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 4966710
(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 6236084
7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline
CID 90098697
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
7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 11401769
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 6532857
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline (CID 4906440) is 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline is COc1cc2c(cc1OC)C(=CS(=O)(=O)c1ccc(C)cc1)NCC2.
What is the InChIKey of 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline?
The InChIKey is PWPSYYWWYTVCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-4-6-15(7-5-13)25(21,22)12-17-16-11-19(24-3)18(23-2)10-14(16)8-9-20-17/h4-7,10-12,20H,8-9H2,1-3H3.
What are the key properties of 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline?
6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline has a molecular weight of 359.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 4906440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).