4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline

C24H23N3OS — CID 68994311

IUPAC4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1c(C2CN(C)Cc3cc(-c4ccc(C)nn4)ccc32)ccc2sccc12
InChIInChI=1S/C24H23N3OS/c1-15-4-8-22(26-25-15)16-5-6-18-17(12-16)13-27(2)14-21(18)19-7-9-23-20(10-11-29-23)24(19)28-3/h4-12,21H,13-14H2,1-3H3
InChIKeyTWKWOGUGCQDBEG-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.25
Rot. Bonds3

About 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline

4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 68994311) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID68994311
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1c(C2CN(C)Cc3cc(-c4ccc(C)nn4)ccc32)ccc2sccc12
InChIInChI=1S/C24H23N3OS/c1-15-4-8-22(26-25-15)16-5-6-18-17(12-16)13-27(2)14-21(18)19-7-9-23-20(10-11-29-23)24(19)28-3/h4-12,21H,13-14H2,1-3H3
InChIKeyTWKWOGUGCQDBEG-UHFFFAOYSA-N
XLogP5.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 69001296
2-methyl-7-(6-methylpyridazin-3-yl)-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68996070
5-(4-methoxyphenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964582
6-[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazin-3-amine
CID 69001258
4-(1H-indazol-6-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 68997660
4-(1-benzofuran-6-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 68997755
5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964444
3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline
CID 68996449
5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964763
5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol
CID 66965204
5-(3-chloro-1H-indol-5-yl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964923
5-(3-fluoro-1H-indol-5-yl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66965265

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline (CID 68994311) is 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline is COc1c(C2CN(C)Cc3cc(-c4ccc(C)nn4)ccc32)ccc2sccc12.
What is the InChIKey of 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is TWKWOGUGCQDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-15-4-8-22(26-25-15)16-5-6-18-17(12-16)13-27(2)14-21(18)19-7-9-23-20(10-11-29-23)24(19)28-3/h4-12,21H,13-14H2,1-3H3.
What are the key properties of 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline?
4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 401.54 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68994311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).