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

C16H17N3OS — CID 798092

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C16H17N3OS/c1-12-6-8-17-16(18-12)21-11-15(20)19-9-7-13-4-2-3-5-14(13)10-19/h2-6,8H,7,9-11H2,1H3
InChIKeyMGVXMZCVFWESNH-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.46
Rot. Bonds3

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 798092) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID798092
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C16H17N3OS/c1-12-6-8-17-16(18-12)21-11-15(20)19-9-7-13-4-2-3-5-14(13)10-19/h2-6,8H,7,9-11H2,1H3
InChIKeyMGVXMZCVFWESNH-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{2-[(2,3-Dihydro-1h-Inden-2-Yl)amino]-7,8-Dihydropyrido[4,3-D]pyrimidin-6(5h)-Yl}ethan-1-One
CID 121488120
N-naphthalen-1-yl-2-pyrimidin-2-ylsulfanylacetamide
CID 935780
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-(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
1-(3,4-Dimethylphenyl)-3-(2-pyrimidinylthio)pyrrolidine-2,5-dione
CID 2932026
3-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 3838402
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 798092) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is MGVXMZCVFWESNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-6-8-17-16(18-12)21-11-15(20)19-9-7-13-4-2-3-5-14(13)10-19/h2-6,8H,7,9-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 299.40 g/mol, XLogP of 2.46, 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-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 798092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).