methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate

C21H13F2NO3S — CID 67232695

IUPACmethyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
SMILESCOC(=O)c1ncc2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)sc2c1O
InChIInChI=1S/C21H13F2NO3S/c1-27-21(26)17-18(25)20-15(10-24-17)16(11-2-6-13(22)7-3-11)19(28-20)12-4-8-14(23)9-5-12/h2-10,25H,1H3
InChIKeyJGSNJHMZUNDPHU-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.40
Rot. Bonds3

About methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate

methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate (PubChem CID 67232695) has the molecular formula C21H13F2NO3S and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
PubChem CID67232695
Molecular FormulaC21H13F2NO3S
Molecular Weight397.40 g/mol
Exact Mass397.06
IUPAC Namemethyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
SMILESCOC(=O)c1ncc2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)sc2c1O
InChIInChI=1S/C21H13F2NO3S/c1-27-21(26)17-18(25)20-15(10-24-17)16(11-2-6-13(22)7-3-11)19(28-20)12-4-8-14(23)9-5-12/h2-10,25H,1H3
InChIKeyJGSNJHMZUNDPHU-UHFFFAOYSA-N
XLogP5.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The IUPAC name of methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate (CID 67232695) is methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate is COC(=O)c1ncc2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)sc2c1O.
What is the InChIKey of methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The InChIKey is JGSNJHMZUNDPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO3S/c1-27-21(26)17-18(25)20-15(10-24-17)16(11-2-6-13(22)7-3-11)19(28-20)12-4-8-14(23)9-5-12/h2-10,25H,1H3.
What are the key properties of methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 67232695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).