5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid

C24H19FN2O5S — CID 59995012

IUPAC5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid
SMILESCO[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)O)cccc5c4F)c3s2)C1
InChIInChI=1S/C24H19FN2O5S/c1-31-13-8-10-27(12-13)23(28)20-11-17-22(33-20)19(7-9-26-17)32-18-6-5-14-15(21(18)25)3-2-4-16(14)24(29)30/h2-7,9,11,13H,8,10,12H2,1H3,(H,29,30)/t13-/m0/s1
InChIKeyZKFVKOGGPTVZOM-ZDUSSCGKSA-N
MW466.49 g/mol
LogP4.94
Rot. Bonds5

About 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid

5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid (PubChem CID 59995012) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid
PubChem CID59995012
Molecular FormulaC24H19FN2O5S
Molecular Weight466.49 g/mol
Exact Mass466.10
IUPAC Name5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid
SMILESCO[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)O)cccc5c4F)c3s2)C1
InChIInChI=1S/C24H19FN2O5S/c1-31-13-8-10-27(12-13)23(28)20-11-17-22(33-20)19(7-9-26-17)32-18-6-5-14-15(21(18)25)3-2-4-16(14)24(29)30/h2-7,9,11,13H,8,10,12H2,1H3,(H,29,30)/t13-/m0/s1
InChIKeyZKFVKOGGPTVZOM-ZDUSSCGKSA-N
XLogP4.94
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid?
The IUPAC name of 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid (CID 59995012) is 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid is CO[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)O)cccc5c4F)c3s2)C1.
What is the InChIKey of 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid?
The InChIKey is ZKFVKOGGPTVZOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c1-31-13-8-10-27(12-13)23(28)20-11-17-22(33-20)19(7-9-26-17)32-18-6-5-14-15(21(18)25)3-2-4-16(14)24(29)30/h2-7,9,11,13H,8,10,12H2,1H3,(H,29,30)/t13-/m0/s1.
What are the key properties of 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid?
5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid has a molecular weight of 466.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 59995012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).