2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C19H24N2OS2 — CID 4585984

IUPAC2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCCSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2
InChIInChI=1S/C19H24N2OS2/c1-5-6-7-23-19-20-16-11-14(4)24-17(16)18(22)21(19)15-9-12(2)8-13(3)10-15/h8-10,14H,5-7,11H2,1-4H3
InChIKeyDOPHIJTZDHPUEH-UHFFFAOYSA-N
MW360.55 g/mol
LogP4.78
Rot. Bonds5

About 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4585984) has the molecular formula C19H24N2OS2 and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4585984
Molecular FormulaC19H24N2OS2
Molecular Weight360.55 g/mol
Exact Mass360.13
IUPAC Name2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCCSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2
InChIInChI=1S/C19H24N2OS2/c1-5-6-7-23-19-20-16-11-14(4)24-17(16)18(22)21(19)15-9-12(2)8-13(3)10-15/h8-10,14H,5-7,11H2,1-4H3
InChIKeyDOPHIJTZDHPUEH-UHFFFAOYSA-N
XLogP4.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

(6S)-3-(4-fluorophenyl)-6-methyl-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158686
methyl (2S)-2-[[(6S)-3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158634
N-cyclopentyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 44894889
N-cyclohexyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5156914
methyl (2R)-2-[[(6S)-3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158637
2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158561
N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5051073
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4151799
(6S)-3-(4-fluorophenyl)-6-methyl-2-(2-phenylethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 8550020
ethyl (2S)-2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158585
2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 121032544
2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158516

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4585984) is 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCCCSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2.
What is the InChIKey of 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is DOPHIJTZDHPUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS2/c1-5-6-7-23-19-20-16-11-14(4)24-17(16)18(22)21(19)15-9-12(2)8-13(3)10-15/h8-10,14H,5-7,11H2,1-4H3.
What are the key properties of 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 360.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4585984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).