methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate

C13H7F2NO3S — CID 54727772

IUPACmethyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(cnc3c(F)cc(F)cc32)c1O
InChIInChI=1S/C13H7F2NO3S/c1-19-13(18)12-10(17)7-4-16-9-6(11(7)20-12)2-5(14)3-8(9)15/h2-4,17H,1H3
InChIKeyPAGHGHBBCKNRSG-UHFFFAOYSA-N
MW295.27 g/mol
LogP3.22
Rot. Bonds1

About methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate

methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate (PubChem CID 54727772) has the molecular formula C13H7F2NO3S and a molecular weight of 295.27 g/mol. Its IUPAC name is methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate
PubChem CID54727772
Molecular FormulaC13H7F2NO3S
Molecular Weight295.27 g/mol
Exact Mass295.01
IUPAC Namemethyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(cnc3c(F)cc(F)cc32)c1O
InChIInChI=1S/C13H7F2NO3S/c1-19-13(18)12-10(17)7-4-16-9-6(11(7)20-12)2-5(14)3-8(9)15/h2-4,17H,1H3
InChIKeyPAGHGHBBCKNRSG-UHFFFAOYSA-N
XLogP3.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 53.22
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 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate?
The IUPAC name of methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate (CID 54727772) is methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate?
The canonical SMILES for methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate is COC(=O)c1sc2c(cnc3c(F)cc(F)cc32)c1O.
What is the InChIKey of methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate?
The InChIKey is PAGHGHBBCKNRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO3S/c1-19-13(18)12-10(17)7-4-16-9-6(11(7)20-12)2-5(14)3-8(9)15/h2-4,17H,1H3.
What are the key properties of methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate?
methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate has a molecular weight of 295.27 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,8-difluoro-3-hydroxythieno[3,2-c]quinoline-2-carboxylate is sourced from PubChem (CID 54727772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).