2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone

C28H28N2O2S — CID 160925583

IUPAC2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cc2cccc(-c3nc(C4CC(C)OC(C)C4)c4sccc4n3)c2)c1
InChIInChI=1S/C28H28N2O2S/c1-17-6-4-8-21(12-17)25(31)16-20-7-5-9-22(15-20)28-29-24-10-11-33-27(24)26(30-28)23-13-18(2)32-19(3)14-23/h4-12,15,18-19,23H,13-14,16H2,1-3H3
InChIKeyVYOKPENIDVNSLC-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.76
Rot. Bonds5

About 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone

2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone (PubChem CID 160925583) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone
PubChem CID160925583
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cc2cccc(-c3nc(C4CC(C)OC(C)C4)c4sccc4n3)c2)c1
InChIInChI=1S/C28H28N2O2S/c1-17-6-4-8-21(12-17)25(31)16-20-7-5-9-22(15-20)28-29-24-10-11-33-27(24)26(30-28)23-13-18(2)32-19(3)14-23/h4-12,15,18-19,23H,13-14,16H2,1-3H3
InChIKeyVYOKPENIDVNSLC-UHFFFAOYSA-N
XLogP6.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone
CID 160925584
2-(3-aminophenyl)-1-(3-methylphenyl)ethanone
CID 116577163
1-(6-amino-3-pyridinyl)-2-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]ethanone
CID 157355095
1-(6-amino-3-pyridinyl)-2-[3-(4-piperidin-1-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]ethanone
CID 159186314
2-(3-methylphenyl)-1-(5-methylthiophen-3-yl)ethanone
CID 65099524
2-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(3-methylphenyl)ethanone
CID 159955137
2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
CID 159114038
2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
CID 157448561
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-(3-methylphenyl)ethanone
CID 115333062
1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone
CID 148680286
2-(3,5-difluorophenyl)-1-(3-methylphenyl)ethanone
CID 54959513
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone (CID 160925583) is 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone is Cc1cccc(C(=O)Cc2cccc(-c3nc(C4CC(C)OC(C)C4)c4sccc4n3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone?
The InChIKey is VYOKPENIDVNSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-17-6-4-8-21(12-17)25(31)16-20-7-5-9-22(15-20)28-29-24-10-11-33-27(24)26(30-28)23-13-18(2)32-19(3)14-23/h4-12,15,18-19,23H,13-14,16H2,1-3H3.
What are the key properties of 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone?
2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone has a molecular weight of 456.61 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 160925583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).