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

C24H20N4O4S2 — CID 27373427

IUPAC3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C24H20N4O4S2/c1-30-16-8-9-17(19(12-16)31-2)22-26-20(32-27-22)14-34-24-25-18-10-11-33-21(18)23(29)28(24)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyNFNHGWJWKNBVKF-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.87
Rot. Bonds8

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

3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373427) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373427
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC Name3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C24H20N4O4S2/c1-30-16-8-9-17(19(12-16)31-2)22-26-20(32-27-22)14-34-24-25-18-10-11-33-21(18)23(29)28(24)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
InChIKeyNFNHGWJWKNBVKF-UHFFFAOYSA-N
XLogP4.87
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-2-[[3-(2,4-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

Related Compounds

2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2227784
2-(((3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373279
2-(((3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373280
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-methoxybenzyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373440
2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375518
3-cyclopropyl-2-({[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27375040
2-(((3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-ethylquinazolin-4(3H)-one
CID 16571726
2-({[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-phenyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373173
2-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-(4-methylphenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373198
3-(4-methoxyphenyl)-2-({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373210
2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-benzyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373423
3-benzyl-2-({[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373430

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373427) is 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c(OC)c1.
What is the InChIKey of 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NFNHGWJWKNBVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-30-16-8-9-17(19(12-16)31-2)22-26-20(32-27-22)14-34-24-25-18-10-11-33-21(18)23(29)28(24)13-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 492.58 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).