methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate

C14H8F3NO3S — CID 54727769

IUPACmethyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(cnc3ccc(C(F)(F)F)cc32)c1O
InChIInChI=1S/C14H8F3NO3S/c1-21-13(20)12-10(19)8-5-18-9-3-2-6(14(15,16)17)4-7(9)11(8)22-12/h2-5,19H,1H3
InChIKeyXILKJIXQICXIKJ-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.96
Rot. Bonds1

About methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate

methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate (PubChem CID 54727769) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate
PubChem CID54727769
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Namemethyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(cnc3ccc(C(F)(F)F)cc32)c1O
InChIInChI=1S/C14H8F3NO3S/c1-21-13(20)12-10(19)8-5-18-9-3-2-6(14(15,16)17)4-7(9)11(8)22-12/h2-5,19H,1H3
InChIKeyXILKJIXQICXIKJ-UHFFFAOYSA-N
XLogP3.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate (CID 54727769) is methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate is COC(=O)c1sc2c(cnc3ccc(C(F)(F)F)cc32)c1O.
What is the InChIKey of methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate?
The InChIKey is XILKJIXQICXIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c1-21-13(20)12-10(19)8-5-18-9-3-2-6(14(15,16)17)4-7(9)11(8)22-12/h2-5,19H,1H3.
What are the key properties of methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate?
methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate has a molecular weight of 327.28 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate is sourced from PubChem (CID 54727769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).