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

C23H20N2O3S2 — CID 54734572

IUPAC4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCSc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H20N2O3S2/c1-29-17-9-7-15(8-10-17)13-24-22(27)19-20(26)21-18(11-12-30-21)25(23(19)28)14-16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,24,27)
InChIKeyNERBJOBRSJGXTL-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.47
Rot. Bonds6

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

4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 54734572) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID54734572
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCSc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H20N2O3S2/c1-29-17-9-7-15(8-10-17)13-24-22(27)19-20(26)21-18(11-12-30-21)25(23(19)28)14-16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,24,27)
InChIKeyNERBJOBRSJGXTL-UHFFFAOYSA-N
XLogP4.47
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide (CID 54734572) is 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide is CSc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is NERBJOBRSJGXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-29-17-9-7-15(8-10-17)13-24-22(27)19-20(26)21-18(11-12-30-21)25(23(19)28)14-16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,24,27).
What are the key properties of 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide?
4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 54734572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).