1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

C73H85N21O9S3 — CID 91448893

About 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 91448893) has the molecular formula C73H85N21O9S3 and a molecular weight of 1496.82 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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
• PubChem CID: 91448893
• Molecular Formula: C73H85N21O9S3
• Molecular Weight: 1496.82 g/mol
• Exact Mass: 1495.60
• IUPAC Name: 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
• SMILES: CCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)C[C@@H]3C)nc(C)nc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(C)=O)nc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)C[C@@H]3C)nc(C(=O)O)nc2s1
• InChI: InChI=1S/C25H31N7O2S.C24H27N7O4S.C24H27N7O3S/c1-4-8-19-15-20-24(26-18(3)27-25(20)35-19)31-13-12-30(16-17(31)2)23(33)11-7-14-34-32-22-10-6-5-9-21(22)28-29-32;1-3-16-13-17-22(25-21(24(33)34)26-23(17)36-16)30-11-10-29(14-15(30)2)20(32)9-6-12-35-31-19-8-5-4-7-18(19)27-28-31;1-3-17-15-18-23(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/h5-6,9-10,15,17H,4,7-8,11-14,16H2,1-3H3;4-5,7-8,13,15H,3,6,9-12,14H2,1-2H3,(H,33,34);4-5,7-8,15H,3,6,9-14H2,1-2H3/t17-;15-;/m00./s1
• InChIKey: CUXZYBPAMQSAJQ-OFRZIXIMSA-N
• XLogP: 9.04
• TPSA: 322.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.82
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 91448893) is 1-[4-(2-acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is CCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)C[C@@H]3C)nc(C)nc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(C)=O)nc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)C[C@@H]3C)nc(C(=O)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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?

The InChIKey is CUXZYBPAMQSAJQ-OFRZIXIMSA-N. The full InChI is InChI=1S/C25H31N7O2S.C24H27N7O4S.C24H27N7O3S/c1-4-8-19-15-20-24(26-18(3)27-25(20)35-19)31-13-12-30(16-17(31)2)23(33)11-7-14-34-32-22-10-6-5-9-21(22)28-29-32;1-3-16-13-17-22(25-21(24(33)34)26-23(17)36-16)30-11-10-29(14-15(30)2)20(32)9-6-12-35-31-19-8-5-4-7-18(19)27-28-31;1-3-17-15-18-23(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/h5-6,9-10,15,17H,4,7-8,11-14,16H2,1-3H3;4-5,7-8,13,15H,3,6,9-12,14H2,1-2H3,(H,33,34);4-5,7-8,15H,3,6,9-14H2,1-2H3/t17-;15-;/m00./s1.

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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 1496.82 g/mol, XLogP of 9.04, 24 rotatable bonds, 1 hydrogen bond donors, and 29 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;4-[(2S)-4-[4-(benzotriazol-1-yloxy)butanoyl]-2-methylpiperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxylic acid;4-(benzotriazol-1-yloxy)-1-[(3S)-3-methyl-4-(2-methyl-6-propylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 91448893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).