2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline

C23H18F3N3S — CID 68998823

IUPAC2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3ccncn3)ccc2C(c2ccc3scc(C(F)(F)F)c3c2)C1
InChIInChI=1S/C23H18F3N3S/c1-29-10-16-8-15(21-6-7-27-13-28-21)2-4-17(16)19(11-29)14-3-5-22-18(9-14)20(12-30-22)23(24,25)26/h2-9,12-13,19H,10-11H2,1H3
InChIKeyVPQZKEHFLFBSMI-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.95
Rot. Bonds2

About 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline

2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 68998823) has the molecular formula C23H18F3N3S and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID68998823
Molecular FormulaC23H18F3N3S
Molecular Weight425.48 g/mol
Exact Mass425.12
IUPAC Name2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3ccncn3)ccc2C(c2ccc3scc(C(F)(F)F)c3c2)C1
InChIInChI=1S/C23H18F3N3S/c1-29-10-16-8-15(21-6-7-27-13-28-21)2-4-17(16)19(11-29)14-3-5-22-18(9-14)20(12-30-22)23(24,25)26/h2-9,12-13,19H,10-11H2,1H3
InChIKeyVPQZKEHFLFBSMI-UHFFFAOYSA-N
XLogP5.95
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline (CID 68998823) is 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(-c3ccncn3)ccc2C(c2ccc3scc(C(F)(F)F)c3c2)C1.
What is the InChIKey of 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VPQZKEHFLFBSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3S/c1-29-10-16-8-15(21-6-7-27-13-28-21)2-4-17(16)19(11-29)14-3-5-22-18(9-14)20(12-30-22)23(24,25)26/h2-9,12-13,19H,10-11H2,1H3.
What are the key properties of 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline?
2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 425.48 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68998823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).