2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C25H22N4O2S2 — CID 46815651

IUPAC2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CSc4nnc(-c5cc(C)cc(C)c5)o4)[nH]c(=O)c23)cc1
InChIInChI=1S/C25H22N4O2S2/c1-13-5-7-17(8-6-13)20-16(4)33-24-21(20)22(30)26-19(27-24)12-32-25-29-28-23(31-25)18-10-14(2)9-15(3)11-18/h5-11H,12H2,1-4H3,(H,26,27,30)
InChIKeyJUVRVDUSDRZOSD-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.23
Rot. Bonds5

About 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46815651) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46815651
Molecular FormulaC25H22N4O2S2
Molecular Weight474.61 g/mol
Exact Mass474.12
IUPAC Name2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CSc4nnc(-c5cc(C)cc(C)c5)o4)[nH]c(=O)c23)cc1
InChIInChI=1S/C25H22N4O2S2/c1-13-5-7-17(8-6-13)20-16(4)33-24-21(20)22(30)26-19(27-24)12-32-25-29-28-23(31-25)18-10-14(2)9-15(3)11-18/h5-11H,12H2,1-4H3,(H,26,27,30)
InChIKeyJUVRVDUSDRZOSD-UHFFFAOYSA-N
XLogP6.23
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5,6-dimethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40566612
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3617006
10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7854802
6-methyl-5-(4-methylphenyl)-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43016277
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7932967
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
5,6-dimethyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7839101
6-methyl-5-(4-methylphenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24523230
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 41156496
6-methyl-5-(4-methylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46519128
2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 55837275
6-methyl-5-(4-methylphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612838

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46815651) is 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(CSc4nnc(-c5cc(C)cc(C)c5)o4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JUVRVDUSDRZOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-13-5-7-17(8-6-13)20-16(4)33-24-21(20)22(30)26-19(27-24)12-32-25-29-28-23(31-25)18-10-14(2)9-15(3)11-18/h5-11H,12H2,1-4H3,(H,26,27,30).
What are the key properties of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 474.61 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46815651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).