2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C16H18N2OS2 — CID 3403301

IUPAC2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)Sc1nc2c(c(=O)n1-c1ccccc1)SCC2
InChIInChI=1S/C16H18N2OS2/c1-3-11(2)21-16-17-13-9-10-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyUWXVMIBCJRNBBP-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.77
Rot. Bonds4

About 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 3403301) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID3403301
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)Sc1nc2c(c(=O)n1-c1ccccc1)SCC2
InChIInChI=1S/C16H18N2OS2/c1-3-11(2)21-16-17-13-9-10-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyUWXVMIBCJRNBBP-UHFFFAOYSA-N
XLogP3.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-(2-methoxyphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-phenyl-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 162218740
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 756731
3-(4-methoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3264083
ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 2058799
2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135458838
2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052885
methyl (2S)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 2058792
ethyl (2S)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7503129
N-cyclohexyl-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155122
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4154408
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2052834

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 3403301) is 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCC(C)Sc1nc2c(c(=O)n1-c1ccccc1)SCC2.
What is the InChIKey of 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is UWXVMIBCJRNBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-3-11(2)21-16-17-13-9-10-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 318.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3403301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).