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

C23H21N3S — CID 69001296

IUPAC4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CC3c2ccc3sccc3c2)nn1
InChIInChI=1S/C23H21N3S/c1-15-3-7-22(25-24-15)17-4-6-20-19(12-17)13-26(2)14-21(20)16-5-8-23-18(11-16)9-10-27-23/h3-12,21H,13-14H2,1-2H3
InChIKeyRVWSGKABUNKOAZ-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.24
Rot. Bonds2

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

4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 69001296) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID69001296
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC Name4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CC3c2ccc3sccc3c2)nn1
InChIInChI=1S/C23H21N3S/c1-15-3-7-22(25-24-15)17-4-6-20-19(12-17)13-26(2)14-21(20)16-5-8-23-18(11-16)9-10-27-23/h3-12,21H,13-14H2,1-2H3
InChIKeyRVWSGKABUNKOAZ-UHFFFAOYSA-N
XLogP5.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline
CID 68996449
2-methyl-7-(6-methylpyridazin-3-yl)-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68996070
6-[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazin-3-amine
CID 69001258
4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 68994311
4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 68997137
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
4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68999429
2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine
CID 68994368
2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol
CID 118710583
5-(4-methoxyphenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964582
5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964763

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline (CID 69001296) is 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline is Cc1ccc(-c2ccc3c(c2)CN(C)CC3c2ccc3sccc3c2)nn1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is RVWSGKABUNKOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3S/c1-15-3-7-22(25-24-15)17-4-6-20-19(12-17)13-26(2)14-21(20)16-5-8-23-18(11-16)9-10-27-23/h3-12,21H,13-14H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 371.51 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 69001296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).