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

C22H13ClF2N4O2S — CID 53332028

IUPAC6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C22H13ClF2N4O2S/c1-11-17-21(26-10-29(22(17)30)9-12-6-13(24)8-14(25)7-12)32-18(11)20-27-19(28-31-20)15-4-2-3-5-16(15)23/h2-8,10H,9H2,1H3
InChIKeyDAXOMUNEBSMHGP-UHFFFAOYSA-N
MW470.89 g/mol
LogP5.46
Rot. Bonds4

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

6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 53332028) has the molecular formula C22H13ClF2N4O2S and a molecular weight of 470.89 g/mol. Its IUPAC name is 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID53332028
Molecular FormulaC22H13ClF2N4O2S
Molecular Weight470.89 g/mol
Exact Mass470.04
IUPAC Name6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C22H13ClF2N4O2S/c1-11-17-21(26-10-29(22(17)30)9-12-6-13(24)8-14(25)7-12)32-18(11)20-27-19(28-31-20)15-4-2-3-5-16(15)23/h2-8,10H,9H2,1H3
InChIKeyDAXOMUNEBSMHGP-UHFFFAOYSA-N
XLogP5.46
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.89
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331955
2-[6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 50786804
3-[(2-chlorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331971
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
3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
CID 53331942
2-[6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxyphenyl)acetamide
CID 50743401
N-(2-chlorophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786540
5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 50786610
N-(3-chlorophenyl)-2-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786750
N-(2-fluorophenyl)-2-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786798
N-butan-2-yl-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786654
N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786676

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 53332028) is 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3cc(F)cc(F)c3)c(=O)c12.
What is the InChIKey of 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DAXOMUNEBSMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N4O2S/c1-11-17-21(26-10-29(22(17)30)9-12-6-13(24)8-14(25)7-12)32-18(11)20-27-19(28-31-20)15-4-2-3-5-16(15)23/h2-8,10H,9H2,1H3.
What are the key properties of 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 470.89 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53332028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).