4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide

C22H17FN2O3S — CID 54734552

IUPAC4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H17FN2O3S/c23-16-8-6-14(7-9-16)12-24-21(27)18-19(26)20-17(10-11-29-20)25(22(18)28)13-15-4-2-1-3-5-15/h1-11,26H,12-13H2,(H,24,27)
InChIKeyHJOXLXOAKGRCBA-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.89
Rot. Bonds5

About 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide

4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 54734552) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID54734552
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H17FN2O3S/c23-16-8-6-14(7-9-16)12-24-21(27)18-19(26)20-17(10-11-29-20)25(22(18)28)13-15-4-2-1-3-5-15/h1-11,26H,12-13H2,(H,24,27)
InChIKeyHJOXLXOAKGRCBA-UHFFFAOYSA-N
XLogP3.89
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide (CID 54734552) is 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide is O=C(NCc1ccc(F)cc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is HJOXLXOAKGRCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c23-16-8-6-14(7-9-16)12-24-21(27)18-19(26)20-17(10-11-29-20)25(22(18)28)13-15-4-2-1-3-5-15/h1-11,26H,12-13H2,(H,24,27).
What are the key properties of 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 54734552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).