4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline

C23H21N3S — CID 68998568

IUPAC4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1c(-c2ncccn2)ccc2c1CN(C)CC2c1ccc2ccsc2c1
InChIInChI=1S/C23H21N3S/c1-15-18(23-24-9-3-10-25-23)6-7-19-20(15)13-26(2)14-21(19)17-5-4-16-8-11-27-22(16)12-17/h3-12,21H,13-14H2,1-2H3
InChIKeyMKDFUYPOYYCWFQ-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.24
Rot. Bonds2

About 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68998568) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68998568
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC Name4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1c(-c2ncccn2)ccc2c1CN(C)CC2c1ccc2ccsc2c1
InChIInChI=1S/C23H21N3S/c1-15-18(23-24-9-3-10-25-23)6-7-19-20(15)13-26(2)14-21(19)17-5-4-16-8-11-27-22(16)12-17/h3-12,21H,13-14H2,1-2H3
InChIKeyMKDFUYPOYYCWFQ-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-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68994313
4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 69001253
4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68995518
4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol
CID 68995480
4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68997342
[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine
CID 69000689
4-[4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
CID 68997345
6-[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazin-3-amine
CID 69001258
4-(1-benzofuran-5-yl)-2,8-dimethyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 69000201
4-(1-benzofuran-5-yl)-2,8-dimethyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68996632
4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 68997491
4-(1-benzothiophen-5-yl)-2-methyl-7-(1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 68997137

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline (CID 68998568) is 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline is Cc1c(-c2ncccn2)ccc2c1CN(C)CC2c1ccc2ccsc2c1.
What is the InChIKey of 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MKDFUYPOYYCWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3S/c1-15-18(23-24-9-3-10-25-23)6-7-19-20(15)13-26(2)14-21(19)17-5-4-16-8-11-27-22(16)12-17/h3-12,21H,13-14H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-6-yl)-2,8-dimethyl-7-pyrimidin-2-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-6-yl)-2,8-dimethyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68998568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).