3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione

C20H20N4O3S — CID 166185433

IUPAC3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCc1ccc(-c2csc3nc(CN4C(=O)NC(C)(C)C4=O)[nH]c(=O)c23)cc1C
InChIInChI=1S/C20H20N4O3S/c1-10-5-6-12(7-11(10)2)13-9-28-17-15(13)16(25)21-14(22-17)8-24-18(26)20(3,4)23-19(24)27/h5-7,9H,8H2,1-4H3,(H,23,27)(H,21,22,25)
InChIKeyCRYBJHYLXVONAB-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.10
Rot. Bonds3

About 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione

3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 166185433) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID166185433
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCc1ccc(-c2csc3nc(CN4C(=O)NC(C)(C)C4=O)[nH]c(=O)c23)cc1C
InChIInChI=1S/C20H20N4O3S/c1-10-5-6-12(7-11(10)2)13-9-28-17-15(13)16(25)21-14(22-17)8-24-18(26)20(3,4)23-19(24)27/h5-7,9H,8H2,1-4H3,(H,23,27)(H,21,22,25)
InChIKeyCRYBJHYLXVONAB-UHFFFAOYSA-N
XLogP3.10
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione (CID 166185433) is 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione is Cc1ccc(-c2csc3nc(CN4C(=O)NC(C)(C)C4=O)[nH]c(=O)c23)cc1C.
What is the InChIKey of 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is CRYBJHYLXVONAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-10-5-6-12(7-11(10)2)13-9-28-17-15(13)16(25)21-14(22-17)8-24-18(26)20(3,4)23-19(24)27/h5-7,9H,8H2,1-4H3,(H,23,27)(H,21,22,25).
What are the key properties of 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 396.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 166185433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).