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

C16H17N3O2S — CID 135408403

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C16H17N3O2S/c1-11-9-14(20)18-16(17-11)22-10-15(21)19-8-4-6-12-5-2-3-7-13(12)19/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,17,18,20)
InChIKeyAXQZYNCOBUMZNP-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.15
Rot. Bonds3

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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135408403) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135408403
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C16H17N3O2S/c1-11-9-14(20)18-16(17-11)22-10-15(21)19-8-4-6-12-5-2-3-7-13(12)19/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,17,18,20)
InChIKeyAXQZYNCOBUMZNP-UHFFFAOYSA-N
XLogP2.15
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
2-(4-Hydroxyquinazolin-2-ylthio)-1-(4-methylpiperidyl)ethan-1-one
CID 135414573
2-[(4-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 135432371
2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]-N-(naphthalen-1-yl)acetamide
CID 135479063
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135516285
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135519937
3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
CID 135535458
6-hydroxy-3-(4-methylphenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135541177
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1307031
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-cyclohexylacetamide
CID 2171845
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-(2-cyanophenyl)butanamide
CID 3243454
3-methyl-6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 3406118

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135408403) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is AXQZYNCOBUMZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11-9-14(20)18-16(17-11)22-10-15(21)19-8-4-6-12-5-2-3-7-13(12)19/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,17,18,20).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 315.40 g/mol, XLogP of 2.15, 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-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135408403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).