4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline

C23H21N3S — CID 69001253

IUPAC4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1c(-c2cncnc2)ccc2c1CN(C)CC2c1ccc2sccc2c1
InChIInChI=1S/C23H21N3S/c1-15-19(18-10-24-14-25-11-18)4-5-20-21(15)12-26(2)13-22(20)16-3-6-23-17(9-16)7-8-27-23/h3-11,14,22H,12-13H2,1-2H3
InChIKeyINHJPRRMGVDLEX-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.24
Rot. Bonds2

About 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 69001253) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
PubChem CID69001253
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC Name4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1c(-c2cncnc2)ccc2c1CN(C)CC2c1ccc2sccc2c1
InChIInChI=1S/C23H21N3S/c1-15-19(18-10-24-14-25-11-18)4-5-20-21(15)12-26(2)13-22(20)16-3-6-23-17(9-16)7-8-27-23/h3-11,14,22H,12-13H2,1-2H3
InChIKeyINHJPRRMGVDLEX-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

Analyze 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 68998568
4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 68997137
4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 68998563
4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68997342
4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68999429
4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 69001296
4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68995518
4-(1-benzofuran-5-yl)-2,8-dimethyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 69000201
2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine
CID 68994368
3-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]cinnoline
CID 68996449
4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68994313
2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol
CID 118710583

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline (CID 69001253) is 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline is Cc1c(-c2cncnc2)ccc2c1CN(C)CC2c1ccc2sccc2c1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is INHJPRRMGVDLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3S/c1-15-19(18-10-24-14-25-11-18)4-5-20-21(15)12-26(2)13-22(20)16-3-6-23-17(9-16)7-8-27-23/h3-11,14,22H,12-13H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-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)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 69001253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).