1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C16H17N3OS — CID 1154148

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C16H17N3OS/c1-12-8-9-17-16(18-12)21-11-15(20)19-10-4-6-13-5-2-3-7-14(13)19/h2-3,5,7-9H,4,6,10-11H2,1H3
InChIKeyQUXIMPFRHODEGZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.86
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 1154148) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID1154148
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C16H17N3OS/c1-12-8-9-17-16(18-12)21-11-15(20)19-10-4-6-13-5-2-3-7-14(13)19/h2-3,5,7-9H,4,6,10-11H2,1H3
InChIKeyQUXIMPFRHODEGZ-UHFFFAOYSA-N
XLogP2.86
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Acetyl-1-piperazinyl)quinazoline
CID 594152
N-naphthalen-1-yl-2-pyrimidin-2-ylsulfanylacetamide
CID 935780
N-(3-fluoro-4-methylphenyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 2592809
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 856987
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
2-(2-Cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 1435085
4-[2-(4,5,6-Trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2161841
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
1-(4-Methylphenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2891234
3-(4-Methyl-pyrimidin-2-ylsulfanyl)-1-m-tolyl-pyrrolidine-2,5-dione
CID 2920441
1-(4-Isopropyl-phenyl)-3-(pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
CID 2931560
3-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 3838402

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 1154148) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CCCc3ccccc32)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is QUXIMPFRHODEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-8-9-17-16(18-12)21-11-15(20)19-10-4-6-13-5-2-3-7-14(13)19/h2-3,5,7-9H,4,6,10-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 299.40 g/mol, XLogP of 2.86, 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-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 1154148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).