2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one

C24H20N4O4S2 — CID 27373198

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C24H20N4O4S2/c1-14-4-7-16(8-5-14)28-23(29)21-17(10-11-33-21)25-24(28)34-13-20-26-22(27-32-20)15-6-9-18(30-2)19(12-15)31-3/h4-12H,13H2,1-3H3
InChIKeyRNOLZNQMRKAWLI-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.12
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373198) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373198
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C24H20N4O4S2/c1-14-4-7-16(8-5-14)28-23(29)21-17(10-11-33-21)25-24(28)34-13-20-26-22(27-32-20)15-6-9-18(30-2)19(12-15)31-3/h4-12H,13H2,1-3H3
InChIKeyRNOLZNQMRKAWLI-UHFFFAOYSA-N
XLogP5.12
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.12
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]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one (CID 27373198) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RNOLZNQMRKAWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-14-4-7-16(8-5-14)28-23(29)21-17(10-11-33-21)25-24(28)34-13-20-26-22(27-32-20)15-6-9-18(30-2)19(12-15)31-3/h4-12H,13H2,1-3H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 492.58 g/mol, XLogP of 5.12, 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]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).