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

C21H18N2O4S — CID 54734567

IUPAC4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)o1
InChIInChI=1S/C21H18N2O4S/c1-13-7-8-15(27-13)11-22-20(25)17-18(24)19-16(9-10-28-19)23(21(17)26)12-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,22,25)
InChIKeyPPNCNUFSBHVKET-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.65
Rot. Bonds5

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

4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 54734567) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID54734567
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)o1
InChIInChI=1S/C21H18N2O4S/c1-13-7-8-15(27-13)11-22-20(25)17-18(24)19-16(9-10-28-19)23(21(17)26)12-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,22,25)
InChIKeyPPNCNUFSBHVKET-UHFFFAOYSA-N
XLogP3.65
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.65
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-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide (CID 54734567) is 4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide is Cc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)o1.
What is the InChIKey of 4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is PPNCNUFSBHVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-13-7-8-15(27-13)11-22-20(25)17-18(24)19-16(9-10-28-19)23(21(17)26)12-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,22,25).
What are the key properties of 4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide?
4-benzyl-7-hydroxy-N-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.65, 5 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-[(5-methylfuran-2-yl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 54734567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).