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

C21H18N4S — CID 68997137

IUPAC4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3ncncn3)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C21H18N4S/c1-25-10-17-9-16(21-23-12-22-13-24-21)2-4-18(17)19(11-25)14-3-5-20-15(8-14)6-7-26-20/h2-9,12-13,19H,10-11H2,1H3
InChIKeyFKGDGJDNZHWHJV-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.33
Rot. Bonds2

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

4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 68997137) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID68997137
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3ncncn3)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C21H18N4S/c1-25-10-17-9-16(21-23-12-22-13-24-21)2-4-18(17)19(11-25)14-3-5-20-15(8-14)6-7-26-20/h2-9,12-13,19H,10-11H2,1H3
InChIKeyFKGDGJDNZHWHJV-UHFFFAOYSA-N
XLogP4.33
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-methyl-4-naphthalen-2-yl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 68995347
4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 69001296
3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline
CID 68996449
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
4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 69001253
2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol
CID 118710583
6-[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazin-3-amine
CID 69001258
4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 68998656
[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine
CID 69000689
6-[4-(1H-indazol-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
CID 68998697
4-(1-benzofuran-5-yl)-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 142757860

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline (CID 68997137) is 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(-c3ncncn3)ccc2C(c2ccc3sccc3c2)C1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is FKGDGJDNZHWHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4S/c1-25-10-17-9-16(21-23-12-22-13-24-21)2-4-18(17)19(11-25)14-3-5-20-15(8-14)6-7-26-20/h2-9,12-13,19H,10-11H2,1H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 358.47 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68997137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).