1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone

C15H15N3OS — CID 1084806

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCc2ccccc21
InChIInChI=1S/C15H15N3OS/c19-14(11-20-15-16-8-4-9-17-15)18-10-3-6-12-5-1-2-7-13(12)18/h1-2,4-5,7-9H,3,6,10-11H2
InChIKeyULFFVEAJOCSNRQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.55
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 1084806) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID1084806
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCc2ccccc21
InChIInChI=1S/C15H15N3OS/c19-14(11-20-15-16-8-4-9-17-15)18-10-3-6-12-5-1-2-7-13(12)18/h1-2,4-5,7-9H,3,6,10-11H2
InChIKeyULFFVEAJOCSNRQ-UHFFFAOYSA-N
XLogP2.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphthalen-1-yl-2-pyrimidin-2-ylsulfanylacetamide
CID 935780
N-(3-fluoro-4-methylphenyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 2592809
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
1-(2,3-Dihydroindol-1-yl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 4819309
2-pyrimidin-2-ylsulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4878484
1-(2-Methylindolin-1-yl)-2-(2-pyrimidylthio)ethanone
CID 16488278
3-(2-Pyrimidinylthio)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2950432
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenyl-1H-imidazol-2-ylsulfanyl)-ethanone
CID 1169875
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 654993
1-(2,3-Dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone (CID 1084806) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is ULFFVEAJOCSNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-14(11-20-15-16-8-4-9-17-15)18-10-3-6-12-5-1-2-7-13(12)18/h1-2,4-5,7-9H,3,6,10-11H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 285.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 1084806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).