9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline

C20H18F3NS — CID 175399541

IUPAC9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline
SMILESCC12CSCC1(CC(F)(F)F)N=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C20H18F3NS/c1-18-12-25-13-19(18,11-20(21,22)23)24-17(14-7-3-2-4-8-14)15-9-5-6-10-16(15)18/h2-10H,11-13H2,1H3
InChIKeyYHKLYZJHBRUXKI-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.23
Rot. Bonds2

About 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline

9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline (PubChem CID 175399541) has the molecular formula C20H18F3NS and a molecular weight of 361.43 g/mol. Its IUPAC name is 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline.

Molecular Properties

Compound Name9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline
PubChem CID175399541
Molecular FormulaC20H18F3NS
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline
SMILESCC12CSCC1(CC(F)(F)F)N=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C20H18F3NS/c1-18-12-25-13-19(18,11-20(21,22)23)24-17(14-7-3-2-4-8-14)15-9-5-6-10-16(15)18/h2-10H,11-13H2,1H3
InChIKeyYHKLYZJHBRUXKI-UHFFFAOYSA-N
XLogP5.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline?
The IUPAC name of 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline (CID 175399541) is 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline.
What is the SMILES notation for 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline?
The canonical SMILES for 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline is CC12CSCC1(CC(F)(F)F)N=C(c1ccccc1)c1ccccc12.
What is the InChIKey of 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline?
The InChIKey is YHKLYZJHBRUXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NS/c1-18-12-25-13-19(18,11-20(21,22)23)24-17(14-7-3-2-4-8-14)15-9-5-6-10-16(15)18/h2-10H,11-13H2,1H3.
What are the key properties of 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline?
9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline has a molecular weight of 361.43 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline is sourced from PubChem (CID 175399541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).