2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

C15H15N3O3S — CID 649864

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)N1CCCc2ccccc21
InChIInChI=1S/C15H15N3O3S/c19-12-8-13(20)17-15(16-12)22-9-14(21)18-7-3-5-10-4-1-2-6-11(10)18/h1-2,4,6,8H,3,5,7,9H2,(H2,16,17,19,20)
InChIKeyVRHNWBWBURBUAT-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.55
Rot. Bonds3

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 649864) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID649864
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)N1CCCc2ccccc21
InChIInChI=1S/C15H15N3O3S/c19-12-8-13(20)17-15(16-12)22-9-14(21)18-7-3-5-10-4-1-2-6-11(10)18/h1-2,4,6,8H,3,5,7,9H2,(H2,16,17,19,20)
InChIKeyVRHNWBWBURBUAT-UHFFFAOYSA-N
XLogP1.55
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 649864) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is O=C(CSc1nc(O)cc(=O)[nH]1)N1CCCc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is VRHNWBWBURBUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c19-12-8-13(20)17-15(16-12)22-9-14(21)18-7-3-5-10-4-1-2-6-11(10)18/h1-2,4,6,8H,3,5,7,9H2,(H2,16,17,19,20).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 317.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 649864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).