6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one

C21H21N3O4S — CID 42999561

IUPAC6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(=O)n(C)n1)CC2
InChIInChI=1S/C21H21N3O4S/c1-23-19(25)7-6-15(22-23)21(26)24-9-8-13-11-16(27-2)17(28-3)12-14(13)20(24)18-5-4-10-29-18/h4-7,10-12,20H,8-9H2,1-3H3
InChIKeyTXQSOBPTOUNHAH-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.65
Rot. Bonds4

About 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one

6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one (PubChem CID 42999561) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
PubChem CID42999561
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(=O)n(C)n1)CC2
InChIInChI=1S/C21H21N3O4S/c1-23-19(25)7-6-15(22-23)21(26)24-9-8-13-11-16(27-2)17(28-3)12-14(13)20(24)18-5-4-10-29-18/h4-7,10-12,20H,8-9H2,1-3H3
InChIKeyTXQSOBPTOUNHAH-UHFFFAOYSA-N
XLogP2.65
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one with MolForge

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Related Compounds

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 41082954
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 26009467
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
CID 95737531
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluoro-4-pyridinyl)methanone
CID 47084339
(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 16547005
1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one
CID 78863058

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one?
The IUPAC name of 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one (CID 42999561) is 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one?
The canonical SMILES for 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(=O)n(C)n1)CC2.
What is the InChIKey of 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one?
The InChIKey is TXQSOBPTOUNHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-23-19(25)7-6-15(22-23)21(26)24-9-8-13-11-16(27-2)17(28-3)12-14(13)20(24)18-5-4-10-29-18/h4-7,10-12,20H,8-9H2,1-3H3.
What are the key properties of 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one?
6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one has a molecular weight of 411.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 42999561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).