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

C24H23N3O3S — CID 54734570

IUPAC4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H23N3O3S/c1-26(2)18-10-8-16(9-11-18)14-25-23(29)20-21(28)22-19(12-13-31-22)27(24(20)30)15-17-6-4-3-5-7-17/h3-13,28H,14-15H2,1-2H3,(H,25,29)
InChIKeyORTGMXFNALKQHM-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.81
Rot. Bonds6

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

4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 54734570) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID54734570
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H23N3O3S/c1-26(2)18-10-8-16(9-11-18)14-25-23(29)20-21(28)22-19(12-13-31-22)27(24(20)30)15-17-6-4-3-5-7-17/h3-13,28H,14-15H2,1-2H3,(H,25,29)
InChIKeyORTGMXFNALKQHM-UHFFFAOYSA-N
XLogP3.81
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide (CID 54734570) is 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide is CN(C)c1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is ORTGMXFNALKQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-26(2)18-10-8-16(9-11-18)14-25-23(29)20-21(28)22-19(12-13-31-22)27(24(20)30)15-17-6-4-3-5-7-17/h3-13,28H,14-15H2,1-2H3,(H,25,29).
What are the key properties of 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide?
4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 54734570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).