3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C27H18N4O2S2 — CID 46791908

IUPAC3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1
InChIInChI=1S/C27H18N4O2S2/c32-26-21-16-22(18-10-4-1-5-11-18)35-25(21)28-27(31(26)20-14-8-3-9-15-20)34-17-23-29-30-24(33-23)19-12-6-2-7-13-19/h1-16H,17H2
InChIKeyGDMSQRZBFRPRDD-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.46
Rot. Bonds6

About 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 46791908) has the molecular formula C27H18N4O2S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID46791908
Molecular FormulaC27H18N4O2S2
Molecular Weight494.60 g/mol
Exact Mass494.09
IUPAC Name3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1
InChIInChI=1S/C27H18N4O2S2/c32-26-21-16-22(18-10-4-1-5-11-18)35-25(21)28-27(31(26)20-14-8-3-9-15-20)34-17-23-29-30-24(33-23)19-12-6-2-7-13-19/h1-16H,17H2
InChIKeyGDMSQRZBFRPRDD-UHFFFAOYSA-N
XLogP6.46
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 24576324
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2647350
3-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 29252167
3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
3-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602148
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 37136380
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18130534
2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7888309
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 51140921
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16502372
3-cyclopentyl-5,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 112783607

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 46791908) is 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)sc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1.
What is the InChIKey of 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GDMSQRZBFRPRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O2S2/c32-26-21-16-22(18-10-4-1-5-11-18)35-25(21)28-27(31(26)20-14-8-3-9-15-20)34-17-23-29-30-24(33-23)19-12-6-2-7-13-19/h1-16H,17H2.
What are the key properties of 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 494.60 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46791908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).