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

C20H23N7O2S — CID 163703636

IUPAC2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(s1)NCN=C2N1CCN(C(=O)COn2nnc3ccccc32)CC1
InChIInChI=1S/C20H23N7O2S/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/h3-6,11,22H,2,7-10,12-13H2,1H3
InChIKeyKDEAAPJOSAGDEV-UHFFFAOYSA-N
MW425.52 g/mol
LogP1.46
Rot. Bonds4

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

2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 163703636) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID163703636
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(s1)NCN=C2N1CCN(C(=O)COn2nnc3ccccc32)CC1
InChIInChI=1S/C20H23N7O2S/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/h3-6,11,22H,2,7-10,12-13H2,1H3
InChIKeyKDEAAPJOSAGDEV-UHFFFAOYSA-N
XLogP1.46
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 163703636) is 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1cc2c(s1)NCN=C2N1CCN(C(=O)COn2nnc3ccccc32)CC1.
What is the InChIKey of 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is KDEAAPJOSAGDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/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/h3-6,11,22H,2,7-10,12-13H2,1H3.
What are the key properties of 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 425.52 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yloxy)-1-[4-(6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 163703636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).