6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H18N2O2S2 — CID 7575452

IUPAC6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCOc3ccccc3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H18N2O2S2/c1-14-17(15-8-4-2-5-9-15)18-19(24)22-21(23-20(18)27-14)26-13-12-25-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,22,23,24)
InChIKeyGXGSSUHKWNIUFP-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.13
Rot. Bonds6

About 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7575452) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7575452
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCOc3ccccc3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H18N2O2S2/c1-14-17(15-8-4-2-5-9-15)18-19(24)22-21(23-20(18)27-14)26-13-12-25-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,22,23,24)
InChIKeyGXGSSUHKWNIUFP-UHFFFAOYSA-N
XLogP5.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575454
2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411570
2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309628
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575451
6-methyl-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575464
5,6-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575979
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575434
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575500
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7575452) is 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCOc3ccccc3)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GXGSSUHKWNIUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-14-17(15-8-4-2-5-9-15)18-19(24)22-21(23-20(18)27-14)26-13-12-25-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,22,23,24).
What are the key properties of 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7575452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).