9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one

C20H20F3NO3S — CID 18187082

IUPAC9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1cc(OC(F)(F)F)ccc1O)C1=C(CCS1)N2
InChIInChI=1S/C20H20F3NO3S/c1-19(2)7-5-12-16(18(19)26)15(17-13(24-12)6-8-28-17)11-9-10(3-4-14(11)25)27-20(21,22)23/h3-4,9,15,24-25H,5-8H2,1-2H3
InChIKeyCXKFPSPRRUEZIS-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.97
Rot. Bonds2

About 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one

9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 18187082) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID18187082
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1cc(OC(F)(F)F)ccc1O)C1=C(CCS1)N2
InChIInChI=1S/C20H20F3NO3S/c1-19(2)7-5-12-16(18(19)26)15(17-13(24-12)6-8-28-17)11-9-10(3-4-14(11)25)27-20(21,22)23/h3-4,9,15,24-25H,5-8H2,1-2H3
InChIKeyCXKFPSPRRUEZIS-UHFFFAOYSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (CID 18187082) is 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is CC1(C)CCC2=C(C1=O)C(c1cc(OC(F)(F)F)ccc1O)C1=C(CCS1)N2.
What is the InChIKey of 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is CXKFPSPRRUEZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-19(2)7-5-12-16(18(19)26)15(17-13(24-12)6-8-28-17)11-9-10(3-4-14(11)25)27-20(21,22)23/h3-4,9,15,24-25H,5-8H2,1-2H3.
What are the key properties of 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one has a molecular weight of 411.45 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 18187082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).