3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one

C22H13Cl2FN4O2S — CID 53331977

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(F)cc3Cl)c(=O)c12
InChIInChI=1S/C22H13Cl2FN4O2S/c1-11-17-21(26-10-29(22(17)30)9-13-4-7-15(25)8-16(13)24)32-18(11)20-27-19(28-31-20)12-2-5-14(23)6-3-12/h2-8,10H,9H2,1H3
InChIKeyWYHOQUGANYUOPI-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.98
Rot. Bonds4

About 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one

3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 53331977) has the molecular formula C22H13Cl2FN4O2S and a molecular weight of 487.34 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID53331977
Molecular FormulaC22H13Cl2FN4O2S
Molecular Weight487.34 g/mol
Exact Mass486.01
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(F)cc3Cl)c(=O)c12
InChIInChI=1S/C22H13Cl2FN4O2S/c1-11-17-21(26-10-29(22(17)30)9-13-4-7-15(25)8-16(13)24)32-18(11)20-27-19(28-31-20)12-2-5-14(23)6-3-12/h2-8,10H,9H2,1H3
InChIKeyWYHOQUGANYUOPI-UHFFFAOYSA-N
XLogP5.98
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 53331977) is 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccc(F)cc3Cl)c(=O)c12.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WYHOQUGANYUOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O2S/c1-11-17-21(26-10-29(22(17)30)9-13-4-7-15(25)8-16(13)24)32-18(11)20-27-19(28-31-20)12-2-5-14(23)6-3-12/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one?
3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 487.34 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53331977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).