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

C21H22N4O4S2 — CID 27373454

IUPAC3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2ccsc2c1=O
InChIInChI=1S/C21H22N4O4S2/c1-4-5-7-25-20(26)18-16(6-8-30-18)22-21(25)31-12-17-23-19(24-29-17)13-9-14(27-2)11-15(10-13)28-3/h6,8-11H,4-5,7,12H2,1-3H3
InChIKeyGVJCZWDHLQJERK-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.62
Rot. Bonds9

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

3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373454) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373454
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2ccsc2c1=O
InChIInChI=1S/C21H22N4O4S2/c1-4-5-7-25-20(26)18-16(6-8-30-18)22-21(25)31-12-17-23-19(24-29-17)13-9-14(27-2)11-15(10-13)28-3/h6,8-11H,4-5,7,12H2,1-3H3
InChIKeyGVJCZWDHLQJERK-UHFFFAOYSA-N
XLogP4.62
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373454) is 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCCCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2ccsc2c1=O.
What is the InChIKey of 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GVJCZWDHLQJERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-4-5-7-25-20(26)18-16(6-8-30-18)22-21(25)31-12-17-23-19(24-29-17)13-9-14(27-2)11-15(10-13)28-3/h6,8-11H,4-5,7,12H2,1-3H3.
What are the key properties of 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 458.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).