1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone

C26H26N4OS — CID 21062631

IUPAC1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)ncnc2s1
InChIInChI=1S/C26H26N4OS/c1-2-22-17-23-25(27-18-28-26(23)32-22)30-14-12-29(13-15-30)24(31)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18H,2,12-16H2,1H3
InChIKeyVOHDPRVSMWBKPD-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.81
Rot. Bonds5

About 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 21062631) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID21062631
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)ncnc2s1
InChIInChI=1S/C26H26N4OS/c1-2-22-17-23-25(27-18-28-26(23)32-22)30-14-12-29(13-15-30)24(31)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18H,2,12-16H2,1H3
InChIKeyVOHDPRVSMWBKPD-UHFFFAOYSA-N
XLogP4.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
CID 21062709
4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 161348716
2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 142220435
2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121338675
[4-(4-chlorophenyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062703
2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 39073145
2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 86295241
3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39073149
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indol-1-ylpentan-1-one
CID 21062655
(4-aminophenyl)-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062733
1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone (CID 21062631) is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone is CCc1cc2c(N3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)ncnc2s1.
What is the InChIKey of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is VOHDPRVSMWBKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-2-22-17-23-25(27-18-28-26(23)32-22)30-14-12-29(13-15-30)24(31)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18H,2,12-16H2,1H3.
What are the key properties of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 442.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 21062631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).