propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate

C18H16FNO4S — CID 69314185

IUPACpropan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCC(C)OC(=O)c1c(O)c2sccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C18H16FNO4S/c1-10(2)24-18(23)14-15(21)16-13(6-7-25-16)20(17(14)22)9-11-4-3-5-12(19)8-11/h3-8,10,21H,9H2,1-2H3
InChIKeyUUPDVGLVKODLTC-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.52
Rot. Bonds4

About propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate

propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate (PubChem CID 69314185) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
PubChem CID69314185
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Namepropan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCC(C)OC(=O)c1c(O)c2sccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C18H16FNO4S/c1-10(2)24-18(23)14-15(21)16-13(6-7-25-16)20(17(14)22)9-11-4-3-5-12(19)8-11/h3-8,10,21H,9H2,1-2H3
InChIKeyUUPDVGLVKODLTC-UHFFFAOYSA-N
XLogP3.52
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate (CID 69314185) is propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate is CC(C)OC(=O)c1c(O)c2sccc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is UUPDVGLVKODLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-10(2)24-18(23)14-15(21)16-13(6-7-25-16)20(17(14)22)9-11-4-3-5-12(19)8-11/h3-8,10,21H,9H2,1-2H3.
What are the key properties of propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 69314185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).