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

C22H16F2N2O3S — CID 54733609

IUPAC4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H16F2N2O3S/c23-15-8-14(9-16(24)10-15)11-25-21(28)18-19(27)20-17(6-7-30-20)26(22(18)29)12-13-4-2-1-3-5-13/h1-10,27H,11-12H2,(H,25,28)
InChIKeyIPORXTOAZBOGRZ-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.03
Rot. Bonds5

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

4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 54733609) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID54733609
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Name4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H16F2N2O3S/c23-15-8-14(9-16(24)10-15)11-25-21(28)18-19(27)20-17(6-7-30-20)26(22(18)29)12-13-4-2-1-3-5-13/h1-10,27H,11-12H2,(H,25,28)
InChIKeyIPORXTOAZBOGRZ-UHFFFAOYSA-N
XLogP4.03
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzyl-N-butyl-7-hydroxy-5-oxo-4H,5H-thieno[3,2-B]pyridine-6-carboxamide
CID 54734557
7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 151627113
4-benzyl-7-hydroxy-5-oxo-N-phenyl-4H,5H-thieno[3,2-b]pyridine-6-carboxamide
CID 54728186
7-hydroxy-5-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-4H,5H-thieno[3,2-b]pyridine-6-carboxamide
CID 54733601
4-benzyl-7-hydroxy-5-oxo-N-(2-phenylethyl)-4H,5H-thieno[3,2-b]pyridine-6-carboxamide
CID 54733605
4-Benzyl-N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxo-4H,5H-thieno[3,2-B]pyridine-6-carboxamide
CID 54734552
4-Benzyl-7-hydroxy-5-oxo-N-(1-phenylethyl)-4H,5H-thieno[3,2-B]pyridine-6-carboxamide
CID 54734554
4-benzyl-N-[(3-chlorophenyl)methyl]-7-hydroxy-5-oxo-4H,5H-thieno[3,2-b]pyridine-6-carboxamide
CID 54734555
4-Benzyl-N-[(2-chlorophenyl)methyl]-7-hydroxy-5-oxo-4H,5H-thieno[3,2-B]pyridine-6-carboxamide
CID 54734558
4-Benzyl-N-[(4-chlorophenyl)methyl]-7-hydroxy-5-oxo-4H,5H-thieno[3,2-B]pyridine-6-carboxamide
CID 54734559
4-Benzyl-7-hydroxy-5-oxo-N-[(oxolan-2-YL)methyl]-4H,5H-thieno[3,2-B]pyridine-6-carboxamide
CID 54734561
4-benzyl-N-(sec-butyl)-7-hydroxy-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-6-carboxamide
CID 54734562

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide (CID 54733609) is 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide is O=C(NCc1cc(F)cc(F)c1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is IPORXTOAZBOGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c23-15-8-14(9-16(24)10-15)11-25-21(28)18-19(27)20-17(6-7-30-20)26(22(18)29)12-13-4-2-1-3-5-13/h1-10,27H,11-12H2,(H,25,28).
What are the key properties of 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(3,5-difluorophenyl)methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 54733609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).