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

C24H20N4O3S2 — CID 2227784

IUPAC2-[[3-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C24H20N4O3S2/c1-14-15(2)33-22-20(14)23(29)28(17-7-5-4-6-8-17)24(26-22)32-13-19-25-21(27-31-19)16-9-11-18(30-3)12-10-16/h4-12H,13H2,1-3H3
InChIKeyVGQRDOPQKGOGNV-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.41
Rot. Bonds6

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

2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2227784) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2227784
Molecular FormulaC24H20N4O3S2
Molecular Weight476.58 g/mol
Exact Mass476.10
IUPAC Name2-[[3-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C24H20N4O3S2/c1-14-15(2)33-22-20(14)23(29)28(17-7-5-4-6-8-17)24(26-22)32-13-19-25-21(27-31-19)16-9-11-18(30-3)12-10-16/h4-12H,13H2,1-3H3
InChIKeyVGQRDOPQKGOGNV-UHFFFAOYSA-N
XLogP5.41
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 2227784) is 2-[[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VGQRDOPQKGOGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c1-14-15(2)33-22-20(14)23(29)28(17-7-5-4-6-8-17)24(26-22)32-13-19-25-21(27-31-19)16-9-11-18(30-3)12-10-16/h4-12H,13H2,1-3H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 476.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2227784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).