6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one

C23H19N3O2S — CID 78319932

IUPAC6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(CSc4nc5ccccc5o4)c3)ccc21
InChIInChI=1S/C23H19N3O2S/c1-26-20-8-6-16(11-17(20)7-9-22(26)27)18-10-15(12-24-13-18)14-29-23-25-19-4-2-3-5-21(19)28-23/h2-6,8,10-13H,7,9,14H2,1H3
InChIKeyWYLRYRORILZUBG-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.09
Rot. Bonds4

About 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 78319932) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID78319932
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(CSc4nc5ccccc5o4)c3)ccc21
InChIInChI=1S/C23H19N3O2S/c1-26-20-8-6-16(11-17(20)7-9-22(26)27)18-10-15(12-24-13-18)14-29-23-25-19-4-2-3-5-21(19)28-23/h2-6,8,10-13H,7,9,14H2,1H3
InChIKeyWYLRYRORILZUBG-UHFFFAOYSA-N
XLogP5.09
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 78319932) is 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(-c3cncc(CSc4nc5ccccc5o4)c3)ccc21.
What is the InChIKey of 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is WYLRYRORILZUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-26-20-8-6-16(11-17(20)7-9-22(26)27)18-10-15(12-24-13-18)14-29-23-25-19-4-2-3-5-21(19)28-23/h2-6,8,10-13H,7,9,14H2,1H3.
What are the key properties of 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 401.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 78319932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).