2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

C25H22N4O4S2 — CID 2233459

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1OC
InChIInChI=1S/C25H22N4O4S2/c1-14-15(2)35-23-21(14)24(30)29(17-8-6-5-7-9-17)25(27-23)34-13-20-26-22(28-33-20)16-10-11-18(31-3)19(12-16)32-4/h5-12H,13H2,1-4H3
InChIKeyANUPNRLSFZLQII-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.42
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2233459) has the molecular formula C25H22N4O4S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2233459
Molecular FormulaC25H22N4O4S2
Molecular Weight506.61 g/mol
Exact Mass506.11
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1OC
InChIInChI=1S/C25H22N4O4S2/c1-14-15(2)35-23-21(14)24(30)29(17-8-6-5-7-9-17)25(27-23)34-13-20-26-22(28-33-20)16-10-11-18(31-3)19(12-16)32-4/h5-12H,13H2,1-4H3
InChIKeyANUPNRLSFZLQII-UHFFFAOYSA-N
XLogP5.42
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 2233459) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ANUPNRLSFZLQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S2/c1-14-15(2)35-23-21(14)24(30)29(17-8-6-5-7-9-17)25(27-23)34-13-20-26-22(28-33-20)16-10-11-18(31-3)19(12-16)32-4/h5-12H,13H2,1-4H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 506.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2233459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).