2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one

C23H18FNO3S — CID 167535637

IUPAC2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one
SMILESC=C(O)c1cc2sc(N(C)Cc3cccc(-c4ccc(F)cc4)c3)cc2oc1=O
InChIInChI=1S/C23H18FNO3S/c1-14(26)19-11-21-20(28-23(19)27)12-22(29-21)25(2)13-15-4-3-5-17(10-15)16-6-8-18(24)9-7-16/h3-12,26H,1,13H2,2H3
InChIKeyJVNIJLZNNRUDGH-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.83
Rot. Bonds5

About 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one

2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one (PubChem CID 167535637) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one
PubChem CID167535637
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one
SMILESC=C(O)c1cc2sc(N(C)Cc3cccc(-c4ccc(F)cc4)c3)cc2oc1=O
InChIInChI=1S/C23H18FNO3S/c1-14(26)19-11-21-20(28-23(19)27)12-22(29-21)25(2)13-15-4-3-5-17(10-15)16-6-8-18(24)9-7-16/h3-12,26H,1,13H2,2H3
InChIKeyJVNIJLZNNRUDGH-UHFFFAOYSA-N
XLogP5.83
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one?
The IUPAC name of 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one (CID 167535637) is 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one?
The canonical SMILES for 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one is C=C(O)c1cc2sc(N(C)Cc3cccc(-c4ccc(F)cc4)c3)cc2oc1=O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one?
The InChIKey is JVNIJLZNNRUDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S/c1-14(26)19-11-21-20(28-23(19)27)12-22(29-21)25(2)13-15-4-3-5-17(10-15)16-6-8-18(24)9-7-16/h3-12,26H,1,13H2,2H3.
What are the key properties of 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one?
2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one has a molecular weight of 407.47 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one is sourced from PubChem (CID 167535637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).