2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline

C23H18F3N3S — CID 68995791

IUPAC2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3cncnc3)ccc2C(c2ccc3c(C(F)(F)F)csc3c2)C1
InChIInChI=1S/C23H18F3N3S/c1-29-10-16-6-14(17-8-27-13-28-9-17)2-4-18(16)20(11-29)15-3-5-19-21(23(24,25)26)12-30-22(19)7-15/h2-9,12-13,20H,10-11H2,1H3
InChIKeyCMKIQNUEXQFGDG-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.95
Rot. Bonds2

About 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline

2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 68995791) has the molecular formula C23H18F3N3S and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID68995791
Molecular FormulaC23H18F3N3S
Molecular Weight425.48 g/mol
Exact Mass425.12
IUPAC Name2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3cncnc3)ccc2C(c2ccc3c(C(F)(F)F)csc3c2)C1
InChIInChI=1S/C23H18F3N3S/c1-29-10-16-6-14(17-8-27-13-28-9-17)2-4-18(16)20(11-29)15-3-5-19-21(23(24,25)26)12-30-22(19)7-15/h2-9,12-13,20H,10-11H2,1H3
InChIKeyCMKIQNUEXQFGDG-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline (CID 68995791) is 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(-c3cncnc3)ccc2C(c2ccc3c(C(F)(F)F)csc3c2)C1.
What is the InChIKey of 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is CMKIQNUEXQFGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3S/c1-29-10-16-6-14(17-8-27-13-28-9-17)2-4-18(16)20(11-29)15-3-5-19-21(23(24,25)26)12-30-22(19)7-15/h2-9,12-13,20H,10-11H2,1H3.
What are the key properties of 2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline?
2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-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-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68995791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).