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

C15H15N3O2S — CID 2141528

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1CCCc2ccccc21
InChIInChI=1S/C15H15N3O2S/c19-13-7-8-16-15(17-13)21-10-14(20)18-9-3-5-11-4-1-2-6-12(11)18/h1-2,4,6-8H,3,5,9-10H2,(H,16,17,19)
InChIKeyKIZGKLVEHPMIQK-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.84
Rot. Bonds3

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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 2141528) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID2141528
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1CCCc2ccccc21
InChIInChI=1S/C15H15N3O2S/c19-13-7-8-16-15(17-13)21-10-14(20)18-9-3-5-11-4-1-2-6-12(11)18/h1-2,4,6-8H,3,5,9-10H2,(H,16,17,19)
InChIKeyKIZGKLVEHPMIQK-UHFFFAOYSA-N
XLogP1.84
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 2141528) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)N1CCCc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is KIZGKLVEHPMIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-13-7-8-16-15(17-13)21-10-14(20)18-9-3-5-11-4-1-2-6-12(11)18/h1-2,4,6-8H,3,5,9-10H2,(H,16,17,19).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 301.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2141528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).