2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H18N2O2S2 — CID 583721

IUPAC2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C18H18N2O2S2/c1-9-5-6-13(10(2)7-9)14(21)8-23-18-19-16(22)15-11(3)12(4)24-17(15)20-18/h5-7H,8H2,1-4H3,(H,19,20,22)
InChIKeyXKXWIUAMFNZCLD-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.19
Rot. Bonds4

About 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 583721) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID583721
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C18H18N2O2S2/c1-9-5-6-13(10(2)7-9)14(21)8-23-18-19-16(22)15-11(3)12(4)24-17(15)20-18/h5-7H,8H2,1-4H3,(H,19,20,22)
InChIKeyXKXWIUAMFNZCLD-UHFFFAOYSA-N
XLogP4.19
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 829354
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460287
1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-(4-hydroxyphenyl)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 164981630
5,6-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575979
2-[[5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899562
cyclohexyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 1460237
1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethanone;2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 159361296
2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575602

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 583721) is 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XKXWIUAMFNZCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-9-5-6-13(10(2)7-9)14(21)8-23-18-19-16(22)15-11(3)12(4)24-17(15)20-18/h5-7H,8H2,1-4H3,(H,19,20,22).
What are the key properties of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 583721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).