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

C24H27N7O3S — CID 21062610

IUPAC1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(C)=O)nc2s1
InChIInChI=1S/C24H27N7O3S/c1-3-17-15-18-23(25-22(16(2)32)26-24(18)35-17)30-12-10-29(11-13-30)21(33)9-6-14-34-31-20-8-5-4-7-19(20)27-28-31/h4-5,7-8,15H,3,6,9-14H2,1-2H3
InChIKeyOJOARQACJIJLTA-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.76
Rot. Bonds8

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

1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one (PubChem CID 21062610) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
PubChem CID21062610
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(C)=O)nc2s1
InChIInChI=1S/C24H27N7O3S/c1-3-17-15-18-23(25-22(16(2)32)26-24(18)35-17)30-12-10-29(11-13-30)21(33)9-6-14-34-31-20-8-5-4-7-19(20)27-28-31/h4-5,7-8,15H,3,6,9-14H2,1-2H3
InChIKeyOJOARQACJIJLTA-UHFFFAOYSA-N
XLogP2.76
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(Benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 21062741
4-[[4-(Benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2442310
4-(Benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 10114918
4-(Benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
CID 10162005
4-(Benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 10276803
2-[3-(Benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 10278112
1-[4-(2-Amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
CID 10298642
[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 10300018
4-[4-[4-(Benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide
CID 21062675
2-(Benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 21062679
4-(Benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 21062734
4-(Benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 21062735

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one?
The IUPAC name of 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one (CID 21062610) is 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one.
What is the SMILES notation for 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one?
The canonical SMILES for 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(C)=O)nc2s1.
What is the InChIKey of 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one?
The InChIKey is OJOARQACJIJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-3-17-15-18-23(25-22(16(2)32)26-24(18)35-17)30-12-10-29(11-13-30)21(33)9-6-14-34-31-20-8-5-4-7-19(20)27-28-31/h4-5,7-8,15H,3,6,9-14H2,1-2H3.
What are the key properties of 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one?
1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one has a molecular weight of 493.59 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one is sourced from PubChem (CID 21062610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).