5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C18H16N4O2S2 — CID 7588785

IUPAC5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCc3nc(-c4ccccc4)no3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H16N4O2S2/c1-10-11(2)26-18-15(10)17(23)19-13(20-18)8-25-9-14-21-16(22-24-14)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,20,23)
InChIKeyABMIHYHNLSZOLX-UHFFFAOYSA-N
MW384.49 g/mol
LogP4.08
Rot. Bonds5

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

5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7588785) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7588785
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCc3nc(-c4ccccc4)no3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H16N4O2S2/c1-10-11(2)26-18-15(10)17(23)19-13(20-18)8-25-9-14-21-16(22-24-14)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,20,23)
InChIKeyABMIHYHNLSZOLX-UHFFFAOYSA-N
XLogP4.08
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588472
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250215
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
5,6-dimethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250305
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250194
2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250320
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7247207
2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 38867322
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-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2457824
methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate
CID 7250226

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7588785) is 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSCc3nc(-c4ccccc4)no3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ABMIHYHNLSZOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-10-11(2)26-18-15(10)17(23)19-13(20-18)8-25-9-14-21-16(22-24-14)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,20,23).
What are the key properties of 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 384.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7588785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).