4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one

C28H29N7O2S — CID 21062755

IUPAC4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3c3ccccc3)ncnc2s1
InChIInChI=1S/C28H29N7O2S/c1-2-21-17-22-27(29-19-30-28(22)38-21)34-15-14-33(18-25(34)20-9-4-3-5-10-20)26(36)13-8-16-37-35-24-12-7-6-11-23(24)31-32-35/h3-7,9-12,17,19,25H,2,8,13-16,18H2,1H3
InChIKeyAUCGNYMHEFLREL-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.30
Rot. Bonds8

About 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one

4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one (PubChem CID 21062755) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one
PubChem CID21062755
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC Name4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3c3ccccc3)ncnc2s1
InChIInChI=1S/C28H29N7O2S/c1-2-21-17-22-27(29-19-30-28(22)38-21)34-15-14-33(18-25(34)20-9-4-3-5-10-20)26(36)13-8-16-37-35-24-12-7-6-11-23(24)31-32-35/h3-7,9-12,17,19,25H,2,8,13-16,18H2,1H3
InChIKeyAUCGNYMHEFLREL-UHFFFAOYSA-N
XLogP4.30
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one (CID 21062755) is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3c3ccccc3)ncnc2s1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one?
The InChIKey is AUCGNYMHEFLREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-2-21-17-22-27(29-19-30-28(22)38-21)34-15-14-33(18-25(34)20-9-4-3-5-10-20)26(36)13-8-16-37-35-24-12-7-6-11-23(24)31-32-35/h3-7,9-12,17,19,25H,2,8,13-16,18H2,1H3.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one has a molecular weight of 527.65 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-phenylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 21062755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).