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

C20H21N7O2S — CID 21062679

IUPAC2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)COn4nnc5ccccc54)CC3)ncnc2s1
InChIInChI=1S/C20H21N7O2S/c1-2-14-11-15-19(21-13-22-20(15)30-14)26-9-7-25(8-10-26)18(28)12-29-27-17-6-4-3-5-16(17)23-24-27/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyZWNXWPZETRVYBZ-UHFFFAOYSA-N
MW423.50 g/mol
LogP1.78
Rot. Bonds5

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

2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 21062679) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID21062679
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)COn4nnc5ccccc54)CC3)ncnc2s1
InChIInChI=1S/C20H21N7O2S/c1-2-14-11-15-19(21-13-22-20(15)30-14)26-9-7-25(8-10-26)18(28)12-29-27-17-6-4-3-5-16(17)23-24-27/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyZWNXWPZETRVYBZ-UHFFFAOYSA-N
XLogP1.78
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 21062679) is 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1cc2c(N3CCN(C(=O)COn4nnc5ccccc54)CC3)ncnc2s1.
What is the InChIKey of 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is ZWNXWPZETRVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-2-14-11-15-19(21-13-22-20(15)30-14)26-9-7-25(8-10-26)18(28)12-29-27-17-6-4-3-5-16(17)23-24-27/h3-6,11,13H,2,7-10,12H2,1H3.
What are the key properties of 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 423.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21062679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).