methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate

C14H8F3NO3S — CID 54737693

IUPACmethyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(cnc3cc(C(F)(F)F)ccc32)c1O
InChIInChI=1S/C14H8F3NO3S/c1-21-13(20)12-10(19)8-5-18-9-4-6(14(15,16)17)2-3-7(9)11(8)22-12/h2-5,19H,1H3
InChIKeyWARWKTMDNWYNPI-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.96
Rot. Bonds1

About methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate

methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate (PubChem CID 54737693) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate
PubChem CID54737693
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Namemethyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(cnc3cc(C(F)(F)F)ccc32)c1O
InChIInChI=1S/C14H8F3NO3S/c1-21-13(20)12-10(19)8-5-18-9-4-6(14(15,16)17)2-3-7(9)11(8)22-12/h2-5,19H,1H3
InChIKeyWARWKTMDNWYNPI-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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Related Compounds

Methyl 3-hydroxythieno(2,3-b)pyridine-2-carboxylate
CID 2727696
5-(Carboxymethoxy)-3-thia-8-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),4,7,10,12-hexaene-4-carboxylic acid
CID 11529575
6,8-Difluoro-3-(4-methoxyphenyl)thieno[3,2-c]quinoline-2-carboxylic acid
CID 22425166
4-(4-Oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 143555606
Methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate
CID 176920347
Ethyl 4-hydroxy-5-(pyridin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylate
CID 179046379
Methyl 3-hydroxythieno[3,2-c]quinoline-2-carboxylate
CID 54732802
3-(4-Ethylphenyl)-8-fluorothieno[3,2-c]quinoline-2-carboxylic acid
CID 22425161
Methyl 3-hydroxy-8-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate
CID 54727769
Methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate
CID 54727772
Methyl 6-fluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate
CID 54728065
Methyl 8-fluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate
CID 54728066

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate (CID 54737693) is methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate is COC(=O)c1sc2c(cnc3cc(C(F)(F)F)ccc32)c1O.
What is the InChIKey of methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate?
The InChIKey is WARWKTMDNWYNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c1-21-13(20)12-10(19)8-5-18-9-4-6(14(15,16)17)2-3-7(9)11(8)22-12/h2-5,19H,1H3.
What are the key properties of methyl 3-hydroxy-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate?
methyl 3-hydroxy-7-(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-7-(trifluoromethyl)thieno[3,2-c]quinoline-2-carboxylate is sourced from PubChem (CID 54737693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).