2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone

C17H19N3OS — CID 6991506

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone
SMILESCc1cc(C)nc(SCC(=O)[C@@H]2CCc3ccccc3N2)n1
InChIInChI=1S/C17H19N3OS/c1-11-9-12(2)19-17(18-11)22-10-16(21)15-8-7-13-5-3-4-6-14(13)20-15/h3-6,9,15,20H,7-8,10H2,1-2H3/t15-/m0/s1
InChIKeySMHASVUEQNZQQF-HNNXBMFYSA-N
MW313.43 g/mol
LogP3.18
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone (PubChem CID 6991506) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone
PubChem CID6991506
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone
SMILESCc1cc(C)nc(SCC(=O)[C@@H]2CCc3ccccc3N2)n1
InChIInChI=1S/C17H19N3OS/c1-11-9-12(2)19-17(18-11)22-10-16(21)15-8-7-13-5-3-4-6-14(13)20-15/h3-6,9,15,20H,7-8,10H2,1-2H3/t15-/m0/s1
InChIKeySMHASVUEQNZQQF-HNNXBMFYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone (CID 6991506) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone is Cc1cc(C)nc(SCC(=O)[C@@H]2CCc3ccccc3N2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone?
The InChIKey is SMHASVUEQNZQQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11-9-12(2)19-17(18-11)22-10-16(21)15-8-7-13-5-3-4-6-14(13)20-15/h3-6,9,15,20H,7-8,10H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone has a molecular weight of 313.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone is sourced from PubChem (CID 6991506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).