3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline

C26H21N3S — CID 68996449

IUPAC3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline
SMILESCN1Cc2cc(-c3cc4ccccc4nn3)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C26H21N3S/c1-29-15-21-13-19(25-14-18-4-2-3-5-24(18)27-28-25)6-8-22(21)23(16-29)17-7-9-26-20(12-17)10-11-30-26/h2-14,23H,15-16H2,1H3
InChIKeyZJLJBCVAZZVFOW-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.09
Rot. Bonds2

About 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline

3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline (PubChem CID 68996449) has the molecular formula C26H21N3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline.

Molecular Properties

Compound Name3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline
PubChem CID68996449
Molecular FormulaC26H21N3S
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline
SMILESCN1Cc2cc(-c3cc4ccccc4nn3)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C26H21N3S/c1-29-15-21-13-19(25-14-18-4-2-3-5-24(18)27-28-25)6-8-22(21)23(16-29)17-7-9-26-20(12-17)10-11-30-26/h2-14,23H,15-16H2,1H3
InChIKeyZJLJBCVAZZVFOW-UHFFFAOYSA-N
XLogP6.09
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline 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
4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 68997137
6-[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazin-3-amine
CID 69001258
4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68999429
2-methyl-7-(6-methylpyridazin-3-yl)-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68996070
2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine
CID 68994368
6-(2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinolin-4-yl)quinoline
CID 68994315
2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol
CID 118710583
2-methyl-4-naphthalen-2-yl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 68995347
6-[(4R)-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cinnoline
CID 129394089
4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68997342
4-(4-methoxy-1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 68994311

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline?
The IUPAC name of 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline (CID 68996449) is 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline.
What is the SMILES notation for 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline?
The canonical SMILES for 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline is CN1Cc2cc(-c3cc4ccccc4nn3)ccc2C(c2ccc3sccc3c2)C1.
What is the InChIKey of 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline?
The InChIKey is ZJLJBCVAZZVFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S/c1-29-15-21-13-19(25-14-18-4-2-3-5-24(18)27-28-25)6-8-22(21)23(16-29)17-7-9-26-20(12-17)10-11-30-26/h2-14,23H,15-16H2,1H3.
What are the key properties of 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline?
3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline has a molecular weight of 407.54 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline is sourced from PubChem (CID 68996449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).