[3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C26H25N7O2S — CID 10163923

IUPAC[3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4cccc(COn5nnc6ccccc65)c4)CC3)ncnc2s1
InChIInChI=1S/C26H25N7O2S/c1-2-20-15-21-24(27-17-28-25(21)36-20)31-10-12-32(13-11-31)26(34)19-7-5-6-18(14-19)16-35-33-23-9-4-3-8-22(23)29-30-33/h3-9,14-15,17H,2,10-13,16H2,1H3
InChIKeyYEQQMFAVVGSCTL-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.59
Rot. Bonds6

About [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

[3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 10163923) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID10163923
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name[3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4cccc(COn5nnc6ccccc65)c4)CC3)ncnc2s1
InChIInChI=1S/C26H25N7O2S/c1-2-20-15-21-24(27-17-28-25(21)36-20)31-10-12-32(13-11-31)26(34)19-7-5-6-18(14-19)16-35-33-23-9-4-3-8-22(23)29-30-33/h3-9,14-15,17H,2,10-13,16H2,1H3
InChIKeyYEQQMFAVVGSCTL-UHFFFAOYSA-N
XLogP3.59
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 10163923) is [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is CCc1cc2c(N3CCN(C(=O)c4cccc(COn5nnc6ccccc65)c4)CC3)ncnc2s1.
What is the InChIKey of [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is YEQQMFAVVGSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-2-20-15-21-24(27-17-28-25(21)36-20)31-10-12-32(13-11-31)26(34)19-7-5-6-18(14-19)16-35-33-23-9-4-3-8-22(23)29-30-33/h3-9,14-15,17H,2,10-13,16H2,1H3.
What are the key properties of [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 499.60 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-1-yloxymethyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 10163923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).