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

C19H18N4O2S2 — CID 7588472

IUPAC5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1noc(CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1
InChIInChI=1S/C19H18N4O2S2/c1-10-6-4-5-7-13(10)17-22-15(25-23-17)9-26-8-14-20-18(24)16-11(2)12(3)27-19(16)21-14/h4-7H,8-9H2,1-3H3,(H,20,21,24)
InChIKeyKMUHMCOOPYDSQX-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.39
Rot. Bonds5

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

5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7588472) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7588472
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1noc(CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1
InChIInChI=1S/C19H18N4O2S2/c1-10-6-4-5-7-13(10)17-22-15(25-23-17)9-26-8-14-20-18(24)16-11(2)12(3)27-19(16)21-14/h4-7H,8-9H2,1-3H3,(H,20,21,24)
InChIKeyKMUHMCOOPYDSQX-UHFFFAOYSA-N
XLogP4.39
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588785
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250215
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
5,6-dimethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250305
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 38867322
methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate
CID 7250226
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588659
5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2127339

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7588472) is 5,6-dimethyl-2-[[3-(2-methylphenyl)-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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-c1noc(CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1.
What is the InChIKey of 5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KMUHMCOOPYDSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-10-6-4-5-7-13(10)17-22-15(25-23-17)9-26-8-14-20-18(24)16-11(2)12(3)27-19(16)21-14/h4-7H,8-9H2,1-3H3,(H,20,21,24).
What are the key properties of 5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.51 g/mol, XLogP of 4.39, 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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7588472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).