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

C23H18N4O4S2 — CID 27373173

IUPAC2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)n2)c(OC)c1
InChIInChI=1S/C23H18N4O4S2/c1-29-15-8-9-16(18(12-15)30-2)21-25-19(31-26-21)13-33-23-24-17-10-11-32-20(17)22(28)27(23)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyYYVRHUDPOWBDHE-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.81
Rot. Bonds7

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

2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 27373173) has the molecular formula C23H18N4O4S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID27373173
Molecular FormulaC23H18N4O4S2
Molecular Weight478.56 g/mol
Exact Mass478.08
IUPAC Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)n2)c(OC)c1
InChIInChI=1S/C23H18N4O4S2/c1-29-15-8-9-16(18(12-15)30-2)21-25-19(31-26-21)13-33-23-24-17-10-11-32-20(17)22(28)27(23)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyYYVRHUDPOWBDHE-UHFFFAOYSA-N
XLogP4.81
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2233459
3-(4-ethoxyphenyl)-2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373269
2-(((3-(benzo[d][1,3]dioxol-5-yl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373276
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one (CID 27373173) is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)n2)c(OC)c1.
What is the InChIKey of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is YYVRHUDPOWBDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S2/c1-29-15-8-9-16(18(12-15)30-2)21-25-19(31-26-21)13-33-23-24-17-10-11-32-20(17)22(28)27(23)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3.
What are the key properties of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 478.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).